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href="compound-registration_registering-matching-structures.md">Registering matching structures</a></li> <li><a href="compound-registration_possible-status-messages-how-to-register.md">Possible status messages - how to register</a></li> </ul></li> <li><a href="compound-registration_staging-area.md">Staging area</a> <ul> <li><a href="compound-registration_actions-in-the-staging-area.md">Actions in the Staging area</a></li> <li><a href="compound-registration_workspace.md">Workspace</a></li> <li><a href="compound-registration_status-message.md">Status message</a></li> <li><a href="compound-registration_structure-area.md">Structure area</a></li> <li><a href="compound-registration_data-fields.md">Data fields</a></li> <li><a href="compound-registration_card.md">Card</a></li> </ul></li> </ul></li> <li><a href="compound-registration_search2.md">Search</a> <ul> <li><a href="compound-registration_search-option.md">Structure search option</a> <ul> <li><a href="compound-registration_type-of-search.md">Type of search</a></li> <li><a href="compound-registration_match-type.md">Match type</a></li> <li><a href="compound-registration_search-query.md">Search query</a></li> </ul></li> <li><a href="compound-registration_bulk-edit-additional-data-search.md">Bulk edit of additional data</a></li> <li><a href="compound-registration_download.md">Download</a></li> </ul></li> <li><a href="compound-registration_user-profile.md">User Profile</a></li> <li><a href="compound-registration_browse-page.md">Browse page</a> <ul> <li><a href="compound-registration_browser.md">Browser</a></li> <li><a href="compound-registration_browse-card.md">Browse-card</a></li> <li><a href="compound-registration_parent-level-amendment.md">Parent level amendment</a></li> <li><a href="compound-registration_version-level-amendment.md">Version level amendment</a></li> <li><a href="compound-registration_lot-level-amendment.md">Lot level amendment</a></li> </ul></li> <li><a href="compound-registration_appendix-a-calculations.md">Appendix A. Calculations</a></li> <li><a href="compound-registration_appendix-b-markush-structures.md">Appendix B. Markush Structures</a></li> <li><a href="compound-registration_multi-component-compounds.md">Multi-Component compounds</a></li> <li><a href="compound-registration_restricted-compounds.md">Restricted compounds</a></li> </ul></li> <li><a href="compound-registration_administration-page.md">Configuration guide</a> <ul> <li><a href="compound-registration_access-control.md">Access Control</a> <ul> <li><a href="compound-registration_users-and-groups.md">Users and groups</a></li> <li><a href="compound-registration_groups-and-roles.md">Groups and roles</a></li> <li><a href="compound-registration_project-based-access.md">Project based access</a></li> <li><a href="compound-registration_authentication-providers.md">Authentication Providers</a></li> </ul></li> <li><a href="compound-registration_forms-and-fields.md">Forms and Fields</a> <ul> <li><a href="compound-registration_form-editor.md">Form Editor</a></li> <li><a href="compound-registration_dictionary-manager.md">Dictionary Manager</a></li> </ul></li> <li><a href="compound-registration_chemistry.md">Chemistry</a></li> <li><a href="compound-registration_chemical-structures.md">Chemical structures</a></li> <li><a href="compound-registration_general-settings.md">General settings</a></li> <li><a href="compound-registration_workflow.md">Workflow</a></li> <li><a href="compound-registration_integration.md">Integration</a></li> <li><a href="compound-registration_tools.md">Tools</a></li> <li><a href="compound-registration_notifications.md">Notifications</a></li> <li><a href="compound-registration_pages-configuration.md">Pages Configuration</a></li> <li><a href="compound-registration_navigation.md">Navigation</a></li> <li><a href="compound-registration_authentication.md">Authentication</a></li> <li><a href="compound-registration_database-connections.md">Database Connections</a></li> <li><a href="compound-registration_e-mail-server-and-user-repository.md">E-mail Server and User Repository</a></li> </ul></li> <li><a href="compound-registration_developer_guide.md">Developer guide</a> <ul> <li><a href="compound-registration_api-documentation.md">API documentation</a></li> <li><a href="compound-registration_downstream.md">Downstream</a></li> </ul></li> <li><a href="compound-registration_history-of-changes.md">History of Changes</a></li> <li><a href="compound-registration_faq.md">FAQ</a></li> </ul></li> <li><a href="design-hub_index.md">Design Hub</a> <ul> <li><a href="design-hub_history-of-changes.md">History of changes</a></li> <li><a href="design-hub_install-guide.md">Install guide</a> <ul> <li><a href="design-hub_configuration-guide.md">Configuration guide</a></li> <li><a href="design-hub_install-guide-kubernetes.md">Install guide - Kubernetes</a></li> <li><a href="design-hub_developer-guide-company-plugins.md">Developer guide - company support plugins</a></li> </ul></li> <li><a href="design-hub_plugin-catalogue.md">Plugin Catalogue</a></li> <li><a href="design-hub_developer-guide-rest-api.md">Developer guide - REST API</a></li> <li><a href="design-hub_developer-guide-plugins.md">Developer guide - Plugins</a></li> <li><a href="design-hub_developer-guide-resolver-plugins.md">Developer guide - resolver plugins</a></li> <li><a href="design-hub_developer-guide-real-time-plugins.md">Developer guide - real time plugins</a></li> <li><a href="design-hub_developer-guide-real-time-plugin-templates.md">Developer guide - real time plugin templates</a></li> <li><a href="design-hub_developer-guide-export-plugins.md">Developer guide - export plugins</a></li> <li><a href="design-hub_developer-guide-storage-plugins.md">Developer guide - storage plugins</a></li> <li><a href="design-hub_developer-guide-import-plugins.md">Developer guide - import plugins</a></li> <li><a href="design-hub_developer-guide-registry-plugins.md">Developer guide - registry plugins</a></li> <li><a href="design-hub_developer-guide-theme-customization.md">Developer guide - theme customization</a></li> </ul></li> <li><a href="instant-jchem_index.md">Instant JChem</a> <ul> <li><a href="instant-jchem_user-guide.md">Instant Jchem User Guide</a> <ul> <li><a href="instant-jchem_getting-started.md">Getting Started</a> <ul> <li><a href="instant-jchem_about-instant-jchem.md">About Instant JChem</a></li> <li><a href="instant-jchem_additional-help-material.md">Additional Help Material</a></li> <li><a href="instant-jchem_terminology.md">Instant JChem Terminology</a></li> <li><a href="instant-jchem_how-the-instant-jchem-items-fit-together.md">How the Instant JChem items fit together</a></li> <li><a href="instant-jchem_windows-menus-and-toolbars.md">Windows Menus and Toolbars</a></li> <li><a href="instant-jchem_quick-start.md">Instant JChem Quick Start</a></li> <li><a href="instant-jchem_user-settings.md">User Settings</a></li> <li><a href="instant-jchem_licenses.md">Licenses</a></li> <li><a href="instant-jchem_dictionary.md">Instant JChem Dictionary</a></li> </ul></li> <li><a href="instant-jchem_ijc-projects.md">IJC Projects</a> <ul> <li><a href="instant-jchem_about-projects.md">About Projects</a></li> <li><a href="instant-jchem_creating-a-new-project.md">Creating New Project</a></li> <li><a href="instant-jchem_shared-projects.md">Shared Projects</a></li> </ul></li> <li><a href="instant-jchem_ijc-schemas.md">IJC Schemas</a> <ul> <li><a href="instant-jchem_about-ijc-schemas.md">About IJC Schemas</a></li> <li><a href="instant-jchem_adding-a-new-schema.md">Adding New Schema</a></li> <li><a href="instant-jchem_connecting-to-an-existing-ijc-schema.md">Connecting to Existing Schema</a></li> <li><a href="instant-jchem_logging-in-to-an-ijc-schema.md">Logging into Schema</a></li> <li><a href="instant-jchem_editing-schema-connection-settings.md">Editing Schema Connection Settings</a></li> <li><a href="instant-jchem_deleting-a-schema.md">Deleting Schema</a></li> <li><a href="instant-jchem_backing-up-and-restoring-schemas.md">Backing up and Restoring Schema</a></li> <li><a href="instant-jchem_schema-validator.md">Validating Schema</a></li> </ul></li> <li><a href="instant-jchem_viewing-and-managing-data.md">Viewing and Managing Data</a> <ul> <li><a href="instant-jchem_viewing-data.md">Viewing Data</a> <ul> <li><a href="instant-jchem_multiple-data-result-set.md">Multiple Data Result Set</a></li> <li><a href="instant-jchem_viewing-multi-entity-data.md">Viewing multi-entity data</a></li> </ul></li> <li><a href="instant-jchem_form-view.md">Form View</a> <ul> <li><a href="instant-jchem_design-mode.md">Design Mode</a></li> <li><a href="instant-jchem_browse-mode.md">Browse Mode</a></li> <li><a href="instant-jchem_query-mode.md">Query Mode</a></li> </ul></li> <li><a href="instant-jchem_grid-view-in-instant-jchem.md">Grid View in Instant JChem</a></li> <li><a href="instant-jchem_grid-view-from-selection.md">Grid View from Selection</a></li> <li><a href="instant-jchem_form-widgets.md">Form Widgets</a> <ul> <li><a href="instant-jchem_standard-widgets.md">Standard Widgets</a> <ul> <li><a href="instant-jchem_textfield-widget.md">TextField Widget</a></li> <li><a href="instant-jchem_textarea-widget.md">TextArea Widget</a></li> <li><a href="instant-jchem_button-widget.md">Button Widget</a></li> <li><a href="instant-jchem_label-widget.md">Label Widget</a></li> <li><a href="instant-jchem_checkbox-widget.md">CheckBox Widget</a></li> <li><a href="instant-jchem_date-widget.md">Date Widget</a></li> <li><a href="instant-jchem_list-widget.md">List Widget</a></li> <li><a href="instant-jchem_browser-widget.md">Browser Widget</a></li> <li><a href="instant-jchem_table-widget.md">Table Widget</a></li> <li><a href="instant-jchem_multi-field-sheet-widget.md">Multi Field Sheet Widget</a></li> <li><a href="instant-jchem_molpane-widget.md">MolPane Widget</a></li> <li><a href="instant-jchem_structure-matrix-widget.md">Structure Matrix Widget</a></li> <li><a href="instant-jchem_treetable-widget.md">TreeTable Widget</a></li> <li><a href="instant-jchem_canvas-widget.md">Canvas Widget</a></li> </ul></li> <li><a href="instant-jchem_visualisation-widgets.md">Visualisation Widgets</a> <ul> <li><a href="instant-jchem_histogram-widget.md">Histogram Widget</a></li> <li><a href="instant-jchem_scatter-plot-widgets.md">Scatter Plot Widgets</a></li> <li><a href="instant-jchem_radar-chart-widget.md">Radar Chart Widget</a></li> <li><a href="instant-jchem_box-plot-widget.md">Box Plot Widget</a></li> </ul></li> <li><a href="instant-jchem_container-widgets.md">Container Widgets</a> <ul> <li><a href="instant-jchem_panel-widget.md">Panel Widget</a></li> <li><a href="instant-jchem_tabbed-panel-widget.md">Tabbed Panel Widget</a></li> </ul></li> </ul></li> <li><a href="instant-jchem_conditional-formatting.md">Conditional Formatting</a> <ul> <li><a href="instant-jchem_step-by-step-guide.md">Step by Step guide</a></li> <li><a href="instant-jchem_creating-templates.md">Creating Templates</a></li> </ul></li> <li><a href="instant-jchem_copying-views.md">Copying views</a></li> <li><a href="instant-jchem_adding-and-deleting-rows.md">Adding and Deleting Rows</a> <ul> <li><a href="instant-jchem_editing-multiple-values.md">Editing Multiple Values</a></li> </ul></li> <li><a href="instant-jchem_printing.md">Printing</a></li> <li><a href="instant-jchem_renderers.md">Renderers</a></li> <li><a href="instant-jchem_pivoting.md">Pivoting in IJC</a></li> </ul></li> <li><a href="instant-jchem_lists-and-queries.md">Lists and Queries</a> <ul> <li><a href="instant-jchem_running-queries.md">Running Queries</a> <ul> <li><a href="instant-jchem_query-overview.md">Query Overview</a></li> <li><a href="instant-jchem_query-builder.md">Query Builder</a></li> <li><a href="instant-jchem_building-queries.md">Building Queries</a></li> <li><a href="instant-jchem_executing-queries.md">Executing Queries</a></li> <li><a href="instant-jchem_form-based-query.md">Form Based Query</a></li> <li><a href="instant-jchem_federated-search.md">Federated Search</a></li> </ul></li> <li><a href="instant-jchem_list-and-query-management.md">List and Query Management</a></li> <li><a href="instant-jchem_cherry-picking.md">Cherry Picking</a></li> </ul></li> <li><a href="instant-jchem_collaboration.md">Collaboration</a> <ul> <li><a href="instant-jchem_sharing-items.md">Sharing Items</a></li> <li><a href="instant-jchem_urls.md">Instant JChem URLs</a></li> </ul></li> <li><a href="instant-jchem_import-and-export.md">Import and Export</a> <ul> <li><a href="instant-jchem_using-file-import.md">Using File Import</a></li> <li><a href="instant-jchem_rdf-file-import.md">RDF File Import</a></li> <li><a href="instant-jchem_merging-data.md">Merging Data</a></li> <li><a href="instant-jchem_exporting-data.md">Exporting Data</a></li> </ul></li> <li><a href="instant-jchem_editing-databases.md">Editing Databases</a> <ul> <li><a href="instant-jchem_about-primary-keys.md">About Primary Keys</a></li> <li><a href="instant-jchem_controlling-editability.md">Controlling Editability</a></li> <li><a href="instant-jchem_editing-schemas.md">Editing Schemas</a> <ul> <li><a href="instant-jchem_editing-data-trees.md">Editing Data Trees</a></li> <li><a href="instant-jchem_editing-entities.md">Editing Entities</a></li> <li><a href="instant-jchem_editing-existing-schemas.md">Editing Existing Schemas</a></li> <li><a href="instant-jchem_editing-fields.md">Editing Fields</a> <ul> <li><a href="instant-jchem_calculated-fields.md">Calculated Fields</a></li> <li><a href="instant-jchem_extension-fields.md">Extension Fields</a></li> <li><a href="instant-jchem_pick-list.md">Pick list</a></li> <li><a href="instant-jchem_url-fields.md">URL Fields</a></li> <li><a href="instant-jchem_standard-fields.md">Standard Fields</a></li> </ul></li> <li><a href="instant-jchem_editing-relationships.md">Editing Relationships</a></li> </ul></li> <li><a href="instant-jchem_schema-editor.md">Schema Editor</a></li> <li><a href="instant-jchem_structure-views.md">Structure Views</a></li> <li><a href="instant-jchem_using-multiple-database-schemas.md">Using Multiple Database Schemas</a></li> </ul></li> <li><a href="instant-jchem_relational-data.md">Relational Data</a> <ul> <li><a href="instant-jchem_about-relationships.md">About Relationships</a></li> <li><a href="instant-jchem_about-data-trees.md">About Data Trees</a></li> <li><a href="instant-jchem_editing-child-data.md">Editing Child Data</a></li> </ul></li> <li><a href="instant-jchem_chemical-calculations-and-predictions.md">Chemical Calculations and Predictions</a> <ul> <li><a href="instant-jchem_about-chemical-calculations-and-predictions.md">About Chemical Calculations and Predictions</a></li> <li><a href="instant-jchem_adding-chemical-terms-fields.md">Adding Chemical Terms Fields</a></li> </ul></li> <li><a href="instant-jchem_chemistry-functions.md">Chemistry Functions</a> <ul> <li><a href="instant-jchem_performing-an-overlap-analysis.md">Performing an Overlap Analysis</a></li> <li><a href="instant-jchem_standardizer-standardizing-structure-files.md">Standardizer - Standardizing Structure Files</a></li> <li><a href="instant-jchem_markush-enumeration.md">Markush Enumeration in IJC</a></li> <li><a href="instant-jchem_reaction-enumeration.md">Reaction Enumeration</a></li> <li><a href="instant-jchem_r-group-analysis.md">R-group analysis</a></li> </ul></li> <li><a href="instant-jchem_security.md">Security</a> <ul> <li><a href="instant-jchem_about-instant-jchem-security.md">About Instant JChem Security</a></li> <li><a href="instant-jchem_changing-security-settings.md">Changing Security Settings</a></li> <li><a href="instant-jchem_managing-user-database.md">Managing User Database</a></li> <li><a href="instant-jchem_managing-current-users.md">Managing Current Users</a></li> <li><a href="instant-jchem_security-templates.md">Security Templates</a></li> <li><a href="instant-jchem_row-level-security.md">Row level security</a></li> <li><a href="instant-jchem_using-database-authentication.md">Using database authentication</a></li> <li><a href="instant-jchem_oracle-jdbc-connection-encryption.md">Oracle JDBC connection encryption</a></li> <li><a href="instant-jchem_upgrade-to-spring-security-6-framework.md">Upgrade to Spring Security 6 framework</a></li> </ul></li> <li><a href="instant-jchem_scripting.md">Scripting</a></li> <li><a href="instant-jchem_updating-instant-jchem.md">Updating Instant JChem</a> <ul> <li><a href="instant-jchem_about-updating-instant-jchem.md">About Updating Instant JChem</a></li> <li><a href="instant-jchem_about-managing-plugins.md">About Managing Plugins</a></li> <li><a href="instant-jchem_updating-a-multi-user-ijc-installation.md">Updating a Multi-User IJC Installation</a></li> </ul></li> <li><a href="instant-jchem_tips-and-tricks.md">Tips and Tricks</a> <ul> <li><a href="instant-jchem_memory-usage.md">Memory Usage</a></li> <li><a href="instant-jchem_performance-tips.md">Performance Tips</a></li> <li><a href="instant-jchem_database-implementation-notes.md">Database Implementation Notes</a></li> <li><a href="instant-jchem_using-the-database-explorer.md">Using the database explorer</a></li> <li><a href="instant-jchem_change-standardizer-configuration-for-jchem-table.md">Change standardizer configuration for JChem table</a></li> <li><a href="instant-jchem_setting-up-cartridge-tables.md">Setting up cartridge tables for use in IJC</a></li> <li><a href="instant-jchem_triggers-and-sequences.md">Triggers and sequences</a> <ul> <li><a href="instant-jchem_triggers-and-sequences-derby.md">Triggers and sequences - Derby</a></li> <li><a href="instant-jchem_triggers-and-sequences-mysql.md">Triggers and sequences - MySQL</a></li> <li><a href="instant-jchem_triggers-and-sequences-oracle.md">Triggers and sequences - Oracle</a></li> </ul></li> </ul></li> <li><a href="instant-jchem_tutorials.md">Instant JChem Tutorials</a> <ul> <li><a href="instant-jchem_building-a-relational-form-from-scratch.md">Building a relational form from scratch</a></li> <li><a href="instant-jchem_building-more-complex-relational-data-models.md">Building more complex relational data models</a></li> <li><a href="instant-jchem_defining-a-security-policy.md">Defining a security policy</a></li> <li><a href="instant-jchem_filtering-items-using-roles.md">Filtering items using roles</a></li> <li><a href="instant-jchem_lists-and-queries-management.md">Lists and Queries management</a></li> <li><a href="instant-jchem_query-building-tutorial.md">Query building tutorial</a></li> <li><a href="instant-jchem_reaction-enumeration-analysis-and-visualization.md">Reaction enumeration analysis and visualization</a></li> <li><a href="instant-jchem_sd-file-import-basic-visualization-and-overlap-analysis.md">SD file import basic visualization and overlap analysis</a></li> <li><a href="instant-jchem_using-import-map-and-merge.md">Using Import map and merge</a></li> <li><a href="instant-jchem_using-standardizer-to-your-advantage.md">Using Standardizer to your advantage</a></li> <li><a href="instant-jchem_pivoting-tutorial.md">Pivoting tutorial</a></li> <li><a href="instant-jchem_handling-remote-data-with-web-service-entity.md">Handling Remote Data with Web Service Entity</a></li> <li><a href="instant-jchem_exploring-canvas-widget.md">Exploring Canvas Widget in Instant JChem</a></li> </ul></li> </ul></li> <li><a href="instant-jchem_administrator-guide.md">Instant JChem Administrator Guide</a> <ul> <li><a href="instant-jchem_admin-tool.md">Admin Tool</a> <ul> <li><a href="instant-jchem_admin-tool-connection.md">Admin Tool connection</a></li> <li><a href="instant-jchem_clone-operation.md">Clone operation</a></li> <li><a href="instant-jchem_finish-wizard.md">Finish Wizard</a></li> <li><a href="instant-jchem_migrate-operation.md">Migrate operation</a></li> <li><a href="instant-jchem_delete-operation.md">Delete operation</a></li> <li><a href="instant-jchem_schema-security-operation.md">Schema security operation</a></li> <li><a href="instant-jchem_unlock-operation.md">Unlock operation</a></li> <li><a href="instant-jchem_change-owner-operation.md">Change owner operation</a></li> <li><a href="instant-jchem_create-jws-files-operation.md">Create JWS files operation</a></li> <li><a href="instant-jchem_short-descriptions.md">Short Descriptions</a> <ul> <li><a href="instant-jchem_changeownershort.md">ChangeOwnerShort</a></li> <li><a href="instant-jchem_cloneshort.md">CloneShort</a></li> <li><a href="instant-jchem_createsharedshort.md">CreateSharedShort</a></li> <li><a href="instant-jchem_deleteshort.md">DeleteShort</a></li> <li><a href="instant-jchem_migrateshort.md">MigrateShort</a></li> <li><a href="instant-jchem_renameshort.md">RenameShort</a></li> <li><a href="instant-jchem_securityshort.md">SecurityShort</a></li> <li><a href="instant-jchem_unlockshort.md">UnlockShort</a></li> </ul></li> <li><a href="instant-jchem_create-ijs-file-for-schema-s.md">Create *.ijs file for schema(s)</a></li> </ul></li> <li><a href="instant-jchem_ijc-deployment-guide.md">IJC Deployment Guide</a></li> <li><a href="instant-jchem_supported-databases.md">Supported databases</a></li> <li><a href="instant-jchem_jchem-cartridge.md">JChem Cartridge</a></li> <li><a href="instant-jchem_choral-cartridge.md">Choral Cartridge</a></li> <li><a href="instant-jchem_using-oracle-text-in-instant-jchem.md">Using Oracle Text in Instant JChem</a></li> <li><a href="instant-jchem_postgresql-cartridge.md">JChem Postgres Cartridge in IJC</a></li> <li><a href="instant-jchem_deployment-via-java-web-start.md">Deployment via Java Web Start</a></li> <li><a href="instant-jchem_startup-options.md">Startup Options</a></li> <li><a href="instant-jchem_shared-project-configuration.md">Shared project configuration</a></li> <li><a href="instant-jchem_accessing-data-with-urls.md">Accessing data with URLs</a></li> <li><a href="instant-jchem_meta-data-tables.md">Instant JChem Meta Data Tables</a></li> <li><a href="instant-jchem_test-to-production-metadata-migrator.md">Test to Production Metadata Migrator</a></li> <li><a href="instant-jchem_filtering-items.md">Filtering Items</a></li> <li><a href="instant-jchem_deploying-the-ijc-odata-extension-into-spotfire.md">Deploying the IJC OData extension into Spotfire</a></li> <li><a href="instant-jchem_reporting-a-problem.md">Reporting a Problem</a> <ul> <li><a href="instant-jchem_extracting_version_information.md">Extracting Version Information</a></li> <li><a href="instant-jchem_obtaining-IJC-log-files.md">Obtaining Log Files</a></li> <li><a href="instant-jchem_problem-with-performance.md">Problems with Performance</a> <ul> <li><a href="instant-jchem_obtaining-performance-log.md">Obtaining Performance Log</a></li> </ul></li> <li><a href="instant-jchem_sql-logging.md">SQL Logging</a></li> <li><a href="instant-jchem_reinstallation.md">Clean IJC Re-installation</a></li> </ul></li> <li><a href="instant-jchem_manual-instant-jchem-schema-admin-functions.md">Manual Instant JChem schema admin functions</a></li> <li><a href="instant-jchem_sql-scripts-for-manual-schema-upgrade.md">SQL Scripts for Manual Schema Upgrade</a></li> <li><a href="instant-jchem_database-row-level-security.md">Database Row Level Security</a></li> <li><a href="instant-jchem_jccwithijc.md">JccWithIJC</a></li> </ul></li> <li><a href="instant-jchem_developer-guide.md">Instant JChem Developer Guide</a> <ul> <li><a href="instant-jchem_working-with-ijc-architecture.md">Working With IJC Architecture</a></li> <li><a href="instant-jchem_ijc-api.md">IJC API</a></li> <li><a href="instant-jchem_groovy-scripting.md">Groovy Scripting</a> <ul> <li><a href="instant-jchem_good-practices.md">Good Practices</a></li> <li><a href="instant-jchem_schema-and-datatree-scripts.md">Schema and DataTree Scripts</a> <ul> <li><a href="instant-jchem_simple-sdf-exporter.md">Simple SDF Exporter</a></li> <li><a href="instant-jchem_relational-sdf-exporter.md">Relational SDF Exporter</a></li> <li><a href="instant-jchem_cdx-file-importer.md">CDX File Importer</a></li> <li><a href="instant-jchem_data-merger-or-inserter-from-an-sdf-file.md">Data Merger or Inserter from an SDF file</a></li> <li><a href="instant-jchem_markush-dcr-structures-exporter.md">Markush DCR Structures Exporter</a></li> <li><a href="instant-jchem_select-representative-member-of-clusters.md">Select Representative Member of Clusters</a></li> <li><a href="instant-jchem_table-standardizer.md">Table Standardizer</a></li> <li><a href="instant-jchem_populate-a-table-with-microspecies.md">Populate a Table with Microspecies</a></li> <li><a href="instant-jchem_create-a-diverse-subset.md">Create a Diverse Subset</a></li> <li><a href="instant-jchem_pearson-linear-correlation-co-efficient-calculator.md">Pearson Linear Correlation Co-efficient Calculator</a></li> <li><a href="instant-jchem_pdf-trawler.md">PDF Trawler</a></li> <li><a href="instant-jchem_simple-substructure-search.md">Simple Substructure Search</a></li> <li><a href="instant-jchem_intersecting-sets.md">Intersecting Sets</a></li> <li><a href="instant-jchem_find-entries-with-duplicated-field-value.md">Find Entries with Duplicated Field Value</a></li> <li><a href="instant-jchem_importing-multiple-sdf-files.md">Importing Multiple SDF Files</a></li> <li><a href="instant-jchem_calling-external-tools.md">Calling External Tools</a></li> <li><a href="instant-jchem_create-relational-data-tree.md">Create Relational Data Tree</a></li> </ul></li> <li><a href="instant-jchem_forms-model-scripts.md">Forms Model Scripts</a> <ul> <li><a href="instant-jchem_create-new-form.md">Create New Form</a></li> <li><a href="instant-jchem_create-new-grid.md">Create New Grid</a></li> <li><a href="instant-jchem_create-new-panel.md">Create New Panel</a></li> <li><a href="instant-jchem_create-new-tabbed-pane.md">Create New Tabbed Pane</a></li> <li><a href="instant-jchem_copy-existing-form.md">Copy Existing Form</a></li> <li><a href="instant-jchem_groovy-scripts-for-canvas-widget.md">Canvas Widget Scripts</a></li> </ul></li> <li><a href="instant-jchem_button-scripts.md">Button Scripts</a> <ul> <li><a href="instant-jchem_execute-permanent-query.md">Execute Permanent Query</a></li> <li><a href="instant-jchem_patent-fetcher-button.md">Patent Fetcher Button</a></li> <li><a href="instant-jchem_batch-searching-button.md">Batch Searching Button</a></li> <li><a href="instant-jchem_import-or-export-a-saved-query-sdf-button.md">Import or Export a Saved Query SDF Button</a></li> <li><a href="instant-jchem_back-and-next-buttons.md">Back and Next Buttons</a></li> <li><a href="instant-jchem_add-annotations-button.md">Add Annotations Button</a></li> <li><a href="instant-jchem_simple-structure-checker-button.md">Simple Structure Checker Button</a></li> <li><a href="instant-jchem_advanced-structure-checker-button.md">Advanced Structure Checker Button</a></li> <li><a href="instant-jchem_calculate-molweight-and-generate-smiles.md">Calculate MolWeight and generate SMILES</a></li> <li><a href="instant-jchem_get-current-user.md">Get Current User</a></li> <li><a href="instant-jchem_simple-chemicalterms-evaluator.md">Simple ChemicalTerms evaluator</a></li> <li><a href="instant-jchem_edit-molecule-button.md">Edit Molecule Button</a></li> <li><a href="instant-jchem_tanimotomultiple.md">TanimotoMultiple</a></li> <li><a href="instant-jchem_execute-permanent-query-based-on-its-name.md">Execute Permanent Query Based On Its Name</a></li> <li><a href="instant-jchem_open-existing-view-in-the-same-datatree.md">Open existing view in the same dataTree</a></li> <li><a href="instant-jchem_export-selection-to-file.md">Export selection to file</a></li> <li><a href="instant-jchem_generate-random-resultset-from-actual-resultset.md">Generate random resultset from actual resultset</a></li> </ul></li> <li><a href="instant-jchem_form-scripts.md">Form Scripts</a> <ul> <li><a href="instant-jchem_drop-down-input-dialog.md">Drop Down Input Dialog</a></li> <li><a href="instant-jchem_log-user-and-date-upon-row-addition.md">Log user and date upon row addition</a></li> <li><a href="instant-jchem_scripting-hooks.md">Scripting hooks</a></li> </ul></li> <li><a href="instant-jchem_groovy-scriptlets.md">Groovy Scriptlets</a> <ul> <li><a href="instant-jchem_buttons-vs-scripts.md">Buttons vs Scripts</a></li> <li><a href="instant-jchem_creating-new-entities.md">Creating New Entities</a></li> <li><a href="instant-jchem_creating-new-fields.md">Creating New Fields</a></li> <li><a href="instant-jchem_reading-molecules-from-a-file.md">Reading Molecules From a File</a></li> <li><a href="instant-jchem_insert-or-update-a-row.md">Insert or Update a Row</a></li> <li><a href="instant-jchem_evaluator.md">Evaluator</a></li> <li><a href="instant-jchem_create-or-find-a-relationship.md">Create or Find a Relationship</a></li> <li><a href="instant-jchem_adding-an-edge-to-a-data-tree.md">Adding an Edge to a Data Tree</a></li> <li><a href="instant-jchem_exporting-data-to-a-file.md">Exporting Data to a File</a></li> <li><a href="instant-jchem_connect-to-an-external-database.md">Connect to an External Database</a></li> <li><a href="instant-jchem_create-a-new-chemterm-field.md">Create a New ChemTerm Field</a></li> <li><a href="instant-jchem_create-a-new-dynamic-url-field.md">Create a New Dynamic URL Field</a></li> <li><a href="instant-jchem_create-a-new-static-url-field.md">Create a New Static URL Field</a></li> </ul></li> </ul></li> <li><a href="instant-jchem_java-plugins.md">Java Plugins</a> <ul> <li><a href="instant-jchem_ijc-plugin-quick-start.md">IJC Plugin Quick Start</a></li> <li><a href="instant-jchem_ijc-hello-world-plugin.md">IJC Hello World Plugin</a></li> <li><a href="instant-jchem_ijc-plugin-tutorial-myaddfield-plugin.md">IJC Plugin tutorial - MyAddField plugin</a></li> <li><a href="instant-jchem_ijc-plugin-tutorial-mymathcalc-plugin.md">IJC Plugin tutorial - MyMathCalc plugin</a></li> <li><a href="instant-jchem_ijc-plugin-tutorial-renderer-example.md">IJC Plugin tutorial - Renderer Example</a></li> <li><a href="instant-jchem_ijc-plugin-tutorial-myscserver-webapp.md">IJC Plugin tutorial - MySCServer webapp</a></li> <li><a href="instant-jchem_ijc-plugin-tutorial-myscclient-plugin.md">IJC Plugin tutorial - MySCClient plugin</a></li> <li><a href="instant-jchem_ijc-plugin-for-canvas-widget.md">IJC Plugin tutorial - Canvas widget</a></li> <li><a href="instant-jchem_java-plugins-and-java-web-start.md">Java Plugins and Java Web Start</a></li> </ul></li> </ul></li> <li><a href="instant-jchem_faq.md">Instant JChem FAQ</a></li> <li><a href="instant-jchem_installation-and-upgrade.md">Instant JChem Installation and Upgrade</a> <ul> <li><a href="instant-jchem_installation-on-windows.md">Installation on Windows</a></li> <li><a href="instant-jchem_installation-on-mac-os-x.md">Installation on Mac OS X</a></li> <li><a href="instant-jchem_installation-on-linux-or-solaris.md">Installation on Linux or Solaris</a></li> <li><a href="instant-jchem_installation-on-other-platforms.md">Installation on Other Platforms</a></li> <li><a href="instant-jchem_uninstall.md">Uninstall</a></li> <li><a href="instant-jchem_changing-java-version.md">Changing Java Version</a></li> </ul></li> <li><a href="instant-jchem_licensing.md">Instant JChem Licensing</a></li> <li><a href="instant-jchem_ijc-getting-help-and-support.md">IJC Getting Help and Support</a></li> <li><a href="instant-jchem_system-requirements.md">Instant JChem System Requirements</a></li> <li><a href="instant-jchem_history-of-changes.md">Instant JChem History of Changes</a></li> </ul></li> <li><a href="markush-editor_index.md">Markush Editor</a> <ul> <li><a href="markush-editor_help-and-support.md">Markush Editor Help and Support</a></li> <li><a href="markush-editor_history-of-changes.md">Markush Editor History of Changes</a></li> <li><a href="markush-editor_installation-and-system-requirements.md">Markush Editor Installation and System Requirements</a></li> <li><a href="markush-editor_licensing.md">Markush Editor Licensing</a></li> <li><a href="markush-editor_user-guide.md">Markush Editor User's Guide</a></li> </ul></li> <li><a href="marvin_marvin-desktop-suite.md">Marvin Desktop Suite</a> <ul> <li><a href="marvin_marvinsketch.md">MarvinSketch</a> <ul> <li><a href="marvin_marvinsketch_user-guide.md">User Guide</a> <ul> <li><a href="marvin_marvinsketch_getting-started.md">Getting Started</a></li> <li><a href="marvin_marvinsketch_graphical-user-interface.md">Graphical User Interface</a> <ul> <li><a href="marvin_canvas-in-marvinsketch.md">Canvas</a></li> <li><a href="marvin_menus-of-marvinsketch.md">Menus</a> <ul> <li><a href="marvin_marvinsketch_file-menu.md">File Menu</a></li> <li><a href="marvin_marvinsketch_edit-menu.md">Edit Menu</a></li> <li><a href="marvin_marvinsketch_view-menu.md">View Menu</a></li> <li><a href="marvin_insert-menu.md">Insert Menu</a></li> <li><a href="marvin_atom-menu.md">Atom Menu</a></li> <li><a href="marvin_bond-menu.md">Bond Menu</a></li> <li><a href="marvin_marvinsketch_structure-menu.md">Structure Menu</a></li> <li><a href="marvin_calculations-menu.md">Calculations Menu</a></li> <li><a href="marvin_services-menu.md">Services Menu</a></li> <li><a href="marvin_marvinsketch_help-menu.md">Help Menu</a></li> </ul></li> <li><a href="marvin_toolbars-of-marvinsketch.md">Toolbars</a> <ul> <li><a href="marvin_general-toolbar-in-marvinsketch.md">General Toolbar</a></li> <li><a href="marvin_tools-toolbar-in-marvinsketch.md">Tools Toolbar</a></li> <li><a href="marvin_atoms-toolbar.md">Atoms Toolbar</a></li> <li><a href="marvin_simple-templates-toolbar.md">Simple Templates Toolbar</a></li> <li><a href="marvin_advanced-templates-toolbar.md">Advanced Templates Toolbar</a></li> <li><a href="marvin_search-online-toolbar.md">Search Online Toolbar</a></li> <li><a href="marvin_special-toolbars.md">Special Toolbars</a></li> </ul></li> <li><a href="marvin_pop-up-menus-of-marvinsketch.md">Context Menus</a></li> <li><a href="marvin_the-status-bar-of-marvinsketch.md">The Status Bar</a></li> <li><a href="marvin_marvinsketch_dialogs.md">Dialogs</a> <ul> <li><a href="marvin_multipage-settings.md">Multipage Settings</a></li> <li><a href="marvin_document-style.md">Document Style</a></li> <li><a href="marvin_template-library-manager.md">Template Library Manager</a></li> <li><a href="marvin_edit-source.md">Edit Source</a></li> <li><a href="marvin_customize.md">Customize</a></li> <li><a href="marvin_where-are-the-settings-stored.md">Where Are the Settings Stored</a></li> <li><a href="marvin_format-dialog.md">Format Dialog</a></li> <li><a href="marvin_periodic-table-of-chemical-elements.md">Periodic Table</a></li> <li><a href="marvin_marvinsketch_preferences.md">Preferences</a></li> <li><a href="marvin_create-group-dialog.md">Create Group Dialog</a></li> <li><a href="marvin_attach-data.md">Attach Data</a></li> <li><a href="marvin_edit-properties.md">Edit Properties</a></li> <li><a href="marvin_marvinsketch_about.md">About</a></li> </ul></li> <li><a href="marvin_shortcuts-in-marvinsketch.md">Shortcuts</a></li> <li><a href="marvin_customizing-marvinsketch-gui.md">Customizing the GUI</a></li> <li><a href="marvin_marvinsketch_configurations.md">Configurations</a></li> <li><a href="marvin_services-module.md">Services Module</a> <ul> <li><a href="marvin_set-services.md">Set Services</a></li> <li><a href="marvin_settings-of-the-different-service-types.md">Settings of the Different Service Types</a> <ul> <li><a href="marvin_local.md">Local</a></li> <li><a href="marvin_http-service.md">HTTP Service</a></li> <li><a href="marvin_soap-service.md">SOAP Service</a></li> </ul></li> </ul></li> </ul></li> <li><a href="marvin_working-in-marvinsketch.md">Working in MarvinSketch</a> <ul> <li><a href="marvin_marvinsketch_structure-display-options.md">Structure Display Options</a> <ul> <li><a href="marvin_customizing-structure-drawing-styles.md">Customizing Structure Drawing Styles</a> <ul> <li><a href="marvin_drawing-settings.md">Drawing Settings</a></li> <li><a href="marvin_drawing-styles.md">Drawing Styles</a></li> </ul></li> <li><a href="marvin_structure-display.md">Structure Display</a></li> <li><a href="marvin_color-schemes.md">Color Schemes</a></li> <li><a href="marvin_display-options-for-implicit-and-explicit-hydrogens.md">Display Options for Implicit and Explicit Hydrogens</a></li> <li><a href="marvin_displaying-the-label-of-carbon-atoms.md">Displaying the Label of Carbon Atoms</a></li> <li><a href="marvin_error-highlighting-in-marvinsketch.md">Error Highlighting</a></li> <li><a href="marvin_saving-display-options.md">Saving Display Options</a></li> </ul></li> <li><a href="marvin_basic-editing.md">Basic Editing</a> <ul> <li><a href="marvin_selecting-a-structure.md">Selecting a Structure</a></li> <li><a href="marvin_copy-paste-and-draganddrop.md">Copy-Paste and DragandDrop</a></li> <li><a href="marvin_geometric-transformation-of-structures-and-objects.md">Geometric Transformation of Structures and Objects</a> <ul> <li><a href="marvin_moving-and-rotating.md">Moving and Rotating</a></li> <li><a href="marvin_scaling.md">Scaling</a></li> <li><a href="marvin_flipping.md">Flipping</a></li> <li><a href="marvin_mirroring.md">Mirroring</a></li> <li><a href="marvin_inverting.md">Inverting</a></li> </ul></li> <li><a href="marvin_cleaning.md">Cleaning</a></li> <li><a href="marvin_deleting-a-structure.md">Deleting a Structure</a></li> <li><a href="marvin_editing-the-source.md">Editing the Source</a></li> </ul></li> <li><a href="marvin_drawing-simple-structures.md">Drawing Simple Structures</a> <ul> <li><a href="marvin_draw-atoms.md">Draw Atoms</a></li> <li><a href="marvin_draw-bonds.md">Draw Bonds</a></li> <li><a href="marvin_draw-chains.md">Draw Chains</a></li> <li><a href="marvin_sprouting.md">Sprouting</a></li> <li><a href="marvin_merge-structures.md">Merge Structures</a></li> <li><a href="marvin_templates-in-marvinsketch.md">Templates</a></li> <li><a href="marvin_draw-stereocenters.md">Draw Stereocenters</a></li> <li><a href="marvin_draw-coordination-compounds.md">Draw Coordination Compounds</a></li> <li><a href="marvin_insert-edit-new-structure-or-fragment.md">Insert-Edit New Structure or Fragment</a></li> <li><a href="marvin_atom-label-editor.md">Atom Label Editor</a></li> </ul></li> <li><a href="marvin_drawing-more-complex-structures.md">Drawing More Complex Structures</a> <ul> <li><a href="marvin_substructure-groups-in-marvinsketch.md">Substructure Groups</a> <ul> <li><a href="marvin_abbreviated-superatom-groups.md">Abbreviated (Superatom) Groups</a></li> <li><a href="marvin_polymers.md">Polymers</a> <ul> <li><a href="marvin_draw-polymers.md">Draw Polymers</a></li> <li><a href="marvin_structure-based-representation-of-polymers.md">Structure-based Representation of Polymers</a> <ul> <li><a href="marvin_structural-repeating-unit-sru-polymers.md">Structural Repeating Unit (SRU) Polymers</a></li> <li><a href="marvin_repeating-units-frequency-variation.md">Repeating Units with Repetition Ranges - Frequency Variation</a></li> <li><a href="marvin_copolymers.md">Copolymers</a></li> </ul></li> <li><a href="marvin_source-based-representation-of-polymers.md">Source-based Representation of Polymers</a></li> </ul></li> <li><a href="marvin_unordered-mixtures-and-ordered-mixtures.md">Unordered Mixtures and Ordered Mixtures</a></li> <li><a href="marvin_charge-of-the-group.md">Charge of the Group</a></li> </ul></li> <li><a href="marvin_markush-structures-in-marvinsketch.md">Markush Structures</a> <ul> <li><a href="marvin_r-groups-in-marvinsketch.md">R-groups</a></li> <li><a href="marvin_atom-lists-and-not-lists-in-marvinsketch.md">Atom Lists and NOT Lists</a></li> <li><a href="marvin_position-variation-in-marvinsketch.md">Position Variation</a></li> <li><a href="marvin_homology-groups-in-marvinsketch.md">Homology Groups</a></li> <li><a href="marvin_frequency-variation.md">Frequency Variation</a> <ul> <li><a href="marvin_repeating-units-in-marvinsketch.md">Repeating Units with Repetition Range</a></li> <li><a href="marvin_link-nodes-in-marvinsketch.md">Link Nodes</a></li> </ul></li> </ul></li> <li><a href="marvin_biomolecules.md">Biomolecules</a></li> <li><a href="marvin_atom-bond-and-molecule-properties.md">Atom, Bond, and Molecule Properties</a></li> </ul></li> <li><a href="marvin_drawing-reactions.md">Drawing Reactions</a> <ul> <li><a href="marvin_creating-reactions.md">Creating Reactions</a></li> <li><a href="marvin_mapping-reactions.md">Mapping Reactions</a></li> <li><a href="marvin_electron-flow-arrows.md">Electron Flow Arrows</a></li> </ul></li> <li><a href="marvin_using-integrated-calculations.md">Using Integrated Calculations</a></li> <li><a href="marvin_graphical-objects.md">Graphical Objects</a> <ul> <li><a href="marvin_adding-editing-and-formatting-text.md">Adding, Editing and Formatting Text</a></li> <li><a href="marvin_drawing-shapes.md">Drawing Shapes</a></li> </ul></li> <li><a href="marvin_import-and-export-options.md">Import and Export Options</a> <ul> <li><a href="marvin_opening-a-molecule-file.md">Opening a Molecule File</a></li> <li><a href="marvin_saving-a-molecule-file.md">Saving a Molecule File</a></li> <li><a href="marvin_exporting-to-image.md">Exporting to Image</a></li> </ul></li> <li><a href="marvin_multipage-documents.md">Multipage Documents</a> <ul> <li><a href="marvin_creating-a-multipage-document.md">Creating a Multipage Document</a></li> <li><a href="marvin_navigating-in-multipage-documents.md">Navigating in Multipage Documents</a></li> </ul></li> <li><a href="marvin_printing-in-marvinsketch.md">Printing</a></li> </ul></li> <li><a href="marvin_chemical-features-in-marvinsketch.md">Chemical Features</a> <ul> <li><a href="marvin_valence-check.md">Valence Check</a></li> <li><a href="marvin_structure-checker-in-marvinsketch.md">Structure Checker</a></li> <li><a href="marvin_charges-isotopes-radicals.md">Charges, Isotopes, Radicals</a> <ul> <li><a href="marvin_charges.md">Charges</a></li> <li><a href="marvin_isotopes-in-marvinsketch.md">Isotopes</a> <ul> <li><a href="marvin_isotope-list-editing.md">Isotope List Editing</a></li> </ul></li> <li><a href="marvin_radicals.md">Radicals</a></li> </ul></li> <li><a href="marvin_stereochemistry-in-marvinsketch.md">Stereochemistry</a></li> <li><a href="marvin_reaction-schemes.md">Reaction Schemes</a></li> <li><a href="marvin_abbreviated-groups-superatom-group.md">Abbreviated Groups - Superatom Group</a></li> <li><a href="marvin_query-features.md">Query Features</a> <ul> <li><a href="marvin_r-groups.md">R-groups</a></li> <li><a href="marvin_link-nodes.md">Link Nodes</a></li> <li><a href="marvin_atom-lists-and-not-lists.md">Atom Lists and NOT Lists</a></li> <li><a href="marvin_atom-properties.md">Atom Properties</a></li> <li><a href="marvin_generic-query-atoms.md">Generic Query Atoms</a></li> <li><a href="marvin_homology-groups.md">Homology Groups</a></li> </ul></li> <li><a href="marvin_attached-data.md">Attached Data</a></li> <li><a href="marvin_calculations.md">Calculations</a> <ul> <li><a href="marvin_analysis-box.md">Analysis Box</a></li> <li><a href="marvin_calculations-plugins-in-marvinsketch.md">Calculator Plugins in MarvinSketch</a></li> </ul></li> </ul></li> <li><a href="marvin_ole-user-guide.md">Marvin OLE User Guide</a> <ul> <li><a href="marvin_install-and-uninstall.md">Install and Uninstall</a></li> <li><a href="marvin_how-to-use.md">How to Use</a></li> <li><a href="marvin_customizing-marvin-ole-editing-mode.md">Customizing Marvin OLE Editing Mode</a></li> <li><a href="marvin_redirecting-other-vendors-ole-objects-to-marvin-ole.md">Redirecting Other Vendors' OLE Objects to Marvin OLE</a></li> <li><a href="marvin_logging.md">Logging</a></li> <li><a href="marvin_troubleshooting-and-administration.md">Troubleshooting and Administration</a></li> <li><a href="marvin_known-issues.md">Known Issues</a></li> </ul></li> <li><a href="marvin_marvinsketch_appendix.md">Appendix</a> <ul> <li><a href="marvin_customizing-marvinsketch.md">Customizing</a></li> <li><a href="marvin_trademarks.md">Trademarks</a></li> </ul></li> <li><a href="marvin_tutorials.md">Tutorials</a></li> <li><a href="marvin_marvinsketch_application-options.md">Application Options</a> <ul> <li><a href="marvin_marvinsketch_java-vm-options.md">Java VM Options in MarvinSketch</a></li> <li><a href="marvin_running-the-applications.md">Running the Applications</a></li> </ul></li> </ul></li> <li><a href="marvin_marvinsketch_developer-guide.md">Developer Guide</a> <ul> <li><a href="marvin_customizing-marvinsketch-gui-server-side.md">Customizing the GUI - Server Side</a> <ul> <li><a href="marvin_customizing-marvin-gui.md">Customizing the GUI</a></li> <li><a href="marvin_customizing-marvinsketch-gui-assign-new-action.md">Customizing the GUI - Assign New Action</a></li> <li><a href="marvin_clipboard-formats-configuration.md">Clipboard Formats Configuration</a></li> <li><a href="marvin_configure-the-attach-data-dialog.md">Configure the Attach Data Dialog</a></li> </ul></li> <li><a href="marvin_marvinsketch_parameters-and-events.md">Parameters and Events</a> <ul> <li><a href="marvin_parameters.md">Parameters</a> <ul> <li><a href="marvin_javabeans-parameters.md">JavaBeans parameters</a> <ul> <li><a href="marvin_display-parameters.md">Display Parameters</a> <ul> <li><a href="marvin_structure-templates.md">Structure Templates</a></li> <li><a href="marvin_query-properties-in-molecule-file-formats.md">Query Properties in Molecule File Formats</a></li> </ul></li> <li><a href="marvin_structure-display-parameters.md">Structure Display Parameters</a></li> <li><a href="marvin_structure-parameters.md">Structure Parameters</a></li> <li><a href="marvin_other-parameters.md">Other Parameters</a></li> </ul></li> </ul></li> <li><a href="marvin_events-fired-by-javabean.md">Events Fired by JavaBean</a> <ul> <li><a href="marvin_action-events.md">Action Events</a></li> <li><a href="marvin_property-change-events.md">Property Change Events</a></li> </ul></li> </ul></li> <li><a href="marvin_marvin-beans-for-java.md">Marvin Beans for Java</a> <ul> <li><a href="marvin_marvin-beans-api-documentation.md">Marvin Beans API Documentation</a></li> <li><a href="marvin_marvin-beans-examples.md">Marvin Beans Examples</a> <ul> <li><a href="marvin_marvinsketch_examples.md">Examples</a> <ul> <li><a href="marvin_marvinsketch_simple-bean.md">Simple Bean</a></li> <li><a href="marvin_marvinsketch_images.md">Images</a></li> <li><a href="marvin_marvinsketch_structure-display-parameters.md">Structure Display Parameters</a></li> <li><a href="marvin_marvinsketch_structure-templates.md">Structure Templates</a></li> <li><a href="marvin_text-box-example.md">Text Box Example</a> <ul> <li><a href="marvin_jfilechooser-example.md">JFileChooser Example</a></li> </ul></li> </ul></li> <li><a href="marvin_marvinview_examples.md">Examples</a> <ul> <li><a href="marvin_marvinview_simple-bean-example.md">Simple Bean Example</a></li> <li><a href="marvin_marvinview_in-jtable-example.md">JTable Example</a></li> <li><a href="marvin_marvinview_table-view-example.md">Table View Example</a></li> <li><a href="marvin_marvinview_table-view-example-with-parameters.md">Table View Example with Parameters</a></li> <li><a href="marvin_marvinview_jfilechooser-example.md">JFileChooser Example</a></li> <li><a href="marvin_image-generation-using-marvin-beans.md">Image Generation Using Marvin Beans</a></li> <li><a href="marvin_excel-sheet-generation-using-marvin-beans.md">Excel Sheet Generation Using Marvin Beans</a></li> <li><a href="marvin_installation-guide-to-jnlp-examples.md">Installation Guide to jnlp Examples</a></li> </ul></li> </ul></li> <li><a href="marvin_marvin-beans-frequently-asked-questions.md">Marvin Beans Frequently Asked Questions</a></li> </ul></li> <li><a href="marvin_services.md">Marvin Services</a> <ul> <li><a href="marvin_manage-marvin-services.md">Manage Marvin Services</a></li> <li><a href="marvin_service-implementations.md">Service Implementations</a> <ul> <li><a href="marvin_local-services.md">Local Services</a></li> <li><a href="marvin_wsdl-soap-rpc-services.md">WSDL SOAP RPC Services</a></li> <li><a href="marvin_xml-rpc.md">XML-RPC</a></li> <li><a href="marvin_json-rpc.md">JSON-RPC</a></li> <li><a href="marvin_http.md">HTTP</a></li> <li><a href="marvin_cxcalc-integration.md">cxcalc integration</a></li> <li><a href="marvin_chemical-terms-integration.md">Chemical Terms Integration</a></li> <li><a href="marvin_instant-jchem-integration.md">Instant JChem Integration</a></li> <li><a href="marvin_jchem-for-excel-integration.md">JChem For Excel Integration</a></li> </ul></li> <li><a href="marvin_configuration-of-services.md">Configuration of Services</a></li> <li><a href="marvin_calling-services.md">Calling Services</a></li> <li><a href="marvin_viewing-the-results.md">Viewing the Results</a></li> </ul></li> <li><a href="marvin_java-web-start.md">Java Web Start</a></li> </ul></li> </ul></li> <li><a href="marvin_marvinview.md">MarvinView</a> <ul> <li><a href="marvin_marvinview_user-guide.md">User Guide</a> <ul> <li><a href="marvin_marvinview_getting-started.md">Getting started</a></li> <li><a href="marvin_how-to-use-marvinview-features.md">How to Use MarvinView Features</a> <ul> <li><a href="marvin_importing-and-exporting-molecules.md">Importing and Exporting Molecules</a></li> <li><a href="marvin_editing-molecules.md">Editing Molecules</a></li> <li><a href="marvin_marvinview_structure-display-options.md">Structure Display Options</a></li> <li><a href="marvin_manipulating-the-molecule.md">Manipulating the Molecule</a></li> <li><a href="marvin_how-to-work-with-multipage-molecular-documents.md">How to Work with Multipage Molecular Documents</a></li> </ul></li> <li><a href="marvin_marvinview_graphical-user-interface.md">Graphical User Interface</a> <ul> <li><a href="marvin_marvinview_dialogs.md">Dialogs</a> <ul> <li><a href="marvin_marvinview_preferences.md">Preferences Dialog</a> <ul> <li><a href="marvin_display.md">Display</a></li> <li><a href="marvin_bonds.md">Bonds</a></li> <li><a href="marvin_structure-tab-in-marvinview.md">Structure Tab</a></li> <li><a href="marvin_marvinview_checkers-tab.md">Checkers Tab</a></li> <li><a href="marvin_services-tab-in-marvinview.md">Services Tab</a></li> <li><a href="marvin_save-load-tab-in-marvinview.md">Save-Load Tab</a></li> </ul></li> <li><a href="marvin_edit-source-dialog.md">Edit Source Dialog</a></li> <li><a href="marvin_table-options.md">Table Options</a></li> <li><a href="marvin_marvinview_about.md">About</a></li> </ul></li> <li><a href="marvin_menus-of-marvinview.md">Menus</a> <ul> <li><a href="marvin_marvinview_file-menu.md">File Menu</a></li> <li><a href="marvin_marvinview_edit-menu.md">Edit Menu</a></li> <li><a href="marvin_marvinview_view-menu.md">View Menu</a></li> <li><a href="marvin_table-menu.md">Table Menu</a></li> <li><a href="marvin_marvinview_structure-menu.md">Structure Menu</a></li> <li><a href="marvin_tools-menu.md">Tools Menu</a></li> <li><a href="marvin_pages.md">Pages</a></li> <li><a href="marvin_marvinview_help-menu.md">Help Menu</a></li> </ul></li> </ul></li> <li><a href="marvin_marvinview_application-options.md">Application Options</a> <ul> <li><a href="marvin_options.md">Options</a> <ul> <li><a href="marvin_marvinview_java-vm-options.md">Java VM Options</a></li> <li><a href="marvin_property-colors-in-marvinview.md">Property Colors</a></li> </ul></li> </ul></li> </ul></li> <li><a href="marvin_marvinview_developer-guide.md">Developer's Guide</a> <ul> <li><a href="marvin_marvinview_javabeans-parameters.md">JavaBeans Parameters</a> <ul> <li><a href="marvin_marvinview_display-parameters.md">Display Parameters</a></li> <li><a href="marvin_marvinview_structure-display-parameters.md">Structure Display Parameters</a></li> <li><a href="marvin_marvinview_structure-parameters.md">Structure Parameters</a></li> <li><a href="marvin_marvinview_3d-and-animation.md">3D and Animation</a> <ul> <li><a href="marvin_rasmol-scripts.md">RasMol Scripts</a></li> </ul></li> <li><a href="marvin_molecule-tables.md">Molecule Tables</a> <ul> <li><a href="marvin_the-layout-parameter.md">The layout Parameter</a></li> <li><a href="marvin_the-param-parameter.md">The param Parameter</a></li> <li><a href="marvin_the-celli-and-celli-j-parameters.md">The celli and celli_j parameters</a></li> <li><a href="marvin_marvinview_table-view.md">Table View</a></li> </ul></li> <li><a href="marvin_marvinview_other-parameters.md">Other Parameters</a></li> </ul></li> <li><a href="marvin_events-fired-by-the-javabean.md">Events Fired by the JavaBean</a></li> <li><a href="marvin_troubleshooting-mview-and-jmview-tables.md">Troubleshooting - MView and JMView Tables</a></li> </ul></li> </ul></li> <li><a href="molconvert_molc.md">Molconvert</a> <ul> <li><a href="molconvert_index.md">User guide</a></li> </ul></li> <li><a href="marvin_administration.md">Administration guide</a> <ul> <li><a href="marvin_installation-and-upgrade.md">Installation</a></li> <li><a href="marvin_systemreq.md">System requirements</a></li> <li><a href="marvin_licensing.md">Licensing</a> <ul> <li><a href="licensing_license-installation.md">License Installation</a></li> <li><a href="licensing_license-management-faq.md">License Management FAQ</a></li> <li><a href="licensing_about-chemaxon-licensing.md">About Chemaxon Licensing</a></li> <li><a href="licensing_prior-version-5-0.md">Licensing Prior Version 5.0</a></li> <li><a href="licensing_license-report.md">License Report</a></li> <li><a href="licensing_merging-licenses.md">Merging Licenses</a></li> <li><a href="legal_end-user-license-agreement-eula.md">EULA</a></li> <li><a href="marvin_marvin-bundles.md">Marvin bundles</a></li> </ul></li> </ul></li> <li><a href="marvin_history-of-changes.md">Marvin Desktop Suite - History of Changes</a></li> </ul></li> <li><a href="plexus-connect_index.md">Plexus Connect</a> <ul> <li><a href="plexus-connect_quick-start-guide.md">Plexus Connect - Quick Start Guide</a></li> <li><a href="plexus-connect_user-guide.md">Plexus Connect - User Guide</a> <ul> <li><a href="plexus-connect_log-in.md">Plexus Connect - Log in</a></li> <li><a href="plexus-connect_dashboard.md">Plexus Connect - Dashboard</a></li> <li><a href="plexus-connect_exporting-your-data.md">Plexus Connect - Exporting Your Data</a></li> <li><a href="plexus-connect_exporting-export-template.md">Plexus Connect - Export Templates</a></li> <li><a href="plexus-connect_browsing-in-your-data-set.md">Plexus Connect - Browsing in Your Data Set</a></li> <li><a href="plexus-connect_selecting-data.md">Plexus Connect - Selecting Data</a></li> <li><a href="plexus-connect_searching-in-your-database.md">Plexus Connect - Searching in Your Database</a> <ul> <li><a href="plexus-connect_structure-search.md">Plexus Connect - Structure Search</a></li> </ul></li> <li><a href="plexus-connect_saved-queries.md">Plexus Connect - Saved Queries</a></li> <li><a href="plexus-connect_list-management.md">Plexus Connect - List Management</a></li> <li><a href="plexus-connect_sorting-data.md">Plexus Connect - Sorting Data</a></li> <li><a href="plexus-connect_sharing-data-with-other-users.md">Plexus Connect - Sharing Data with Other Users</a></li> <li><a href="plexus-connect_charts-view.md">Plexus Connect - Charts View</a></li> <li><a href="plexus-connect_r-group-decomposition.md">Plexus Connect - R-group Decomposition</a></li> </ul></li> <li><a href="plexus-connect_administrator-guide.md">Plexus Connect - Administrator Guide</a> <ul> <li><a href="plexus-connect_authentication.md">Plexus Connect - Authentication</a></li> <li><a href="plexus-connect_sharing-schema-items-among-users.md">Plexus Connect - Sharing Schema Items Among Users</a></li> <li><a href="plexus-connect_business-flags.md">Plexus Connect - Business Flags</a></li> <li><a href="plexus-connect_row-level-security.md">Plexus Connect - Row-level Security</a></li> <li><a href="plexus-connect_shared-data-sources.md">Plexus Connect - Shared data sources</a></li> <li><a href="plexus-connect_plexus-storage.md">Plexus Connect - Plexus storage</a></li> <li><a href="plexus-connect_configuration-files.md">Plexus Connect - Configuration Files</a></li> <li><a href="plexus-connect_simple-table.md">Plexus Connect - Simple table</a></li> <li><a href="plexus-connect_getting-the-plexus-backend-and-frontend-log-files.md">Plexus Connect - Getting the Plexus Backend and Frontend Log Files</a></li> <li><a href="plexus-connect_form-editor.md">Plexus Connect - Form Editor</a></li> <li><a href="plexus-connect_scripting.md">Plexus Connect - Scripting</a> <ul> <li><a href="plexus-connect_python-scripting.md">Plexus Connect - Python Scripting</a> <ul> <li><a href="plexus-connect_supports-jupyter-notebook.md">Plexus Connect - Supports Jupyter Notebook</a></li> <li><a href="plexus-connect_example-usage.md">Plexus Connect - Jupyter Notebook Advanced Example</a></li> <li><a href="plexus-connect_in-view-python-scripting-console.md">Plexus Connect - In-View Python Scripting Console</a></li> </ul></li> <li><a href="plexus-connect_javascript-scripting.md">Plexus Connect - JavaScript Scripting</a></li> </ul></li> <li><a href="plexus-connect_api-keys.md">Plexus Connect - API keys</a></li> <li><a href="plexus-connect_deploying-spotfire-middle-tier-solution.md">Plexus Connect - Deploying Spotfire Middle Tier solution</a></li> </ul></li> <li><a href="plexus-connect_installation-and-system-requirements.md">Plexus Connect - Installation and System Requirements</a></li> <li><a href="plexus-connect_licensing.md">Plexus Connect - Licensing</a></li> <li><a href="plexus-connect_getting-help-and-support.md">Plexus Connect - Getting Help and Support</a> <ul> <li><a href="plexus-connect_troubleshooting-for-plexus-connect.md">Plexus Connect - Troubleshooting for Plexus Connect</a></li> </ul></li> <li><a href="plexus-connect_faq.md">Plexus Connect - FAQ</a></li> <li><a href="plexus-connect_privacy-policy.md">Plexus Connect - Privacy Policy</a></li> <li><a href="plexus-connect_terms-of-use-for-the-demo-site.md">Plexus Connect - Demo Site</a></li> <li><a href="plexus-connect_history-of-changes.md">Plexus Connect - History of Changes</a></li> <li><a href="plexus-connect_schema-refresh-without-restart.md">Plexus Connect - Schema Refresh Without Restart</a></li> <li><a href="plexus-connect_video-tutorials.md">Plexus Connect - Video Tutorials</a></li> </ul></li> <li><a href="trainer-engine_index.md">Trainer Engine</a> <ul> <li><a href="trainer-engine_introduction.md">Introduction</a></li> <li><a href="trainer-engine_installation.md">Installation</a></li> <li><a href="trainer-engine_user-guide.md">User Guide</a></li> <li><a href="trainer-engine_configuration.md">Configuration</a></li> <li><a href="trainer-engine_hoc.md">History of Changes</a></li> <li><a href="trainer-engine_known-issues.md">Known Issues</a></li> <li><a href="trainer-engine_help-support.md">Getting help & support</a></li> </ul></li> </ul></li> <li><a href="menu_toolkits-and-components.md">Toolkits and Components</a> <ul> <li><a href="automapper_index.md">AutoMapper</a> <ul> <li><a href="automapper_user-guide.md">AutoMapper User's Guide</a></li> </ul></li> <li><a href="biomolecule-toolkit_index.md">Biomolecule Toolkit</a> <ul> <li><a href="biomolecule-toolkit_administrator-guide.md">Biomolecule Toolkit Administrator's Guide</a> <ul> <li><a href="biomolecule-toolkit_deployment-guide.md">Biomolecule Toolkit Deployment Guide</a> <ul> <li><a href="biomolecule-toolkit_docker-setup.md">Biomolecule Toolkit Docker Setup</a> <ul> <li><a href="biomolecule-toolkit_running-the-biomolecule-toolkit-container.md">Running the Biomolecule Toolkit Container</a></li> </ul></li> <li><a href="biomolecule-toolkit_war-deployment.md">Biomolecule Toolkit WAR Deployment</a> <ul> <li><a href="biomolecule-toolkit_download-package.md">Download Package</a></li> <li><a href="biomolecule-toolkit_system-environment-setup.md">System Environment Setup</a></li> <li><a href="biomolecule-toolkit_license-files.md">License Files</a></li> <li><a href="biomolecule-toolkit_tomcat-deployment.md">Tomcat Deployment</a></li> </ul></li> <li><a href="biomolecule-toolkit_system-requirements.md">Biomolecule Toolkit System Requirements</a></li> <li><a href="biomolecule-toolkit_database-setup-for-biomolecule-toolkit.md">Database Setup for Biomolecule Toolkit</a></li> <li><a href="biomolecule-toolkit_schema-initialization.md">Schema Initialization</a></li> </ul></li> </ul></li> <li><a href="biomolecule-toolkit_user-guide.md">Biomolecule Toolkit User's Guide</a> <ul> <li><a href="biomolecule-toolkit_library-manager.md">Biomolecule Toolkit Library Manager</a></li> <li><a href="biomolecule-toolkit_query-guide.md">Biomolecule Toolkit Query Guide</a> <ul> <li><a href="biomolecule-toolkit_sequence-search-types.md">Sequence Search Types</a></li> <li><a href="biomolecule-toolkit_query-features.md">Query Features BMT</a></li> <li><a href="biomolecule-toolkit_sequence-search-options.md">Sequence Search Options</a></li> <li><a href="biomolecule-toolkit_additional-data-handling.md">Additional Data Handling</a></li> </ul></li> </ul></li> <li><a href="biomolecule-toolkit_api-documentation.md">Biomolecule Toolkit API documentation</a></li> <li><a href="biomolecule-toolkit_history-of-changes.md">Biomolecule Toolkit History of Changes</a></li> </ul></li> <li><a href="calculators_index.md">Calculator Plugins</a> <ul> <li><a href="calculators_introduction-to-calculator-plugins.md">Introduction to Calculator Plugins</a></li> <li><a href="calculators_user-guide.md">Calculator Plugins User's Guide</a> <ul> <li><a href="calculators_physico-chemical-plugins.md">Physico-chemical plugins</a> <ul> <li><a href="calculators_pka-plugin.md">pKa Plugin</a></li> <li><a href="calculators_major-microspecies-plugin.md">Major Microspecies Plugin</a></li> <li><a href="calculators_isoelectric-point-plugin.md">Isoelectric Point Plugin</a></li> <li><a href="calculators_logp-plugin.md">logP Plugin</a></li> <li><a href="calculators_logd-plugin.md">logD Plugin</a></li> <li><a href="calculators_hlb-predictor.md">HLB Predictor</a></li> <li><a href="calculators_solubility-predictor.md">Solubility Predictor</a></li> <li><a href="calculators_nmr-predictor.md">NMR Predictor</a></li> <li><a href="calculators_tautomer-generation-plugin.md">Tautomer Generation Plugin</a></li> <li><a href="calculators_stereoisomer-generator-plugin.md">Stereoisomer Generator Plugin</a></li> <li><a href="calculators_stereo-analysis-calculating-stereo-descriptors.md">Stereo Analysis - calculating stereo descriptors</a></li> <li><a href="calculators_cns-mpo-score.md">CNS MPO Score Predictor</a></li> <li><a href="calculators_bbb-score.md">BBB Score Predictor</a></li> <li><a href="calculators_herg.md">hERG Predictor</a></li> </ul></li> <li><a href="calculators_molecular-modeling-plugins.md">Molecular modeling plugins</a> <ul> <li><a href="calculators_charge-plugin.md">Charge Plugin</a></li> <li><a href="calculators_orbital-electronegativity-plugin.md">Orbital Electronegativity Plugin</a></li> <li><a href="calculators_polarizability-plugin.md">Polarizability Plugin</a></li> <li><a href="calculators_dipole-moment-calculation-plugin.md">Dipole Moment Calculation Plugin</a></li> <li><a href="calculators_conformer-plugin.md">Conformer Plugin</a></li> <li><a href="calculators_3d-alignment-plugin.md">3D Alignment Plugin</a></li> <li><a href="calculators_molecular-dynamics-plugin.md">Molecular Dynamics Plugin</a></li> </ul></li> <li><a href="calculators_structural-property-plugins.md">Structural property plugins</a> <ul> <li><a href="calculators_elemental-analysis-plugin.md">Elemental Analysis Plugin</a></li> <li><a href="calculators_topological-analysis-plugin.md">Topological Analysis Plugin</a></li> <li><a href="calculators_geometrical-descriptors-plugin.md">Geometrical Descriptors Plugin</a></li> <li><a href="calculators_polar-surface-area-plugin-2d.md">Polar Surface Area Plugin 2D</a></li> <li><a href="calculators_molecular-surface-area-plugin-3d.md">Molecular Surface Area Plugin 3D</a></li> <li><a href="calculators_structural-frameworks-plugin.md">Structural Frameworks Plugin</a></li> <li><a href="calculators_hydrogen-bond-donor-acceptor-plugin.md">Hydrogen Bond Donor Acceptor Plugin</a></li> <li><a href="calculators_huckel-analysis-plugin.md">Huckel Analysis Plugin</a></li> <li><a href="calculators_refractivity-plugin.md">Refractivity Plugin</a></li> <li><a href="calculators_resonance-plugin.md">Resonance Plugin</a></li> </ul></li> <li><a href="calculators_markush-enumerator-plugin.md">Markush Enumerator Plugin</a> <ul> <li><a href="calculators_markush-features.md">Markush features</a> <ul> <li><a href="marvin_r-groups.md">R groups</a></li> <li><a href="calculators_atom-lists.md">Atom lists</a></li> <li><a href="calculators_bond-lists.md">Bond lists</a></li> <li><a href="calculators_link-nodes.md">Link nodes</a></li> <li><a href="calculators_repeating-units.md">Repeating units</a></li> <li><a href="calculators_position-variation-bonds.md">Position variation bonds</a></li> <li><a href="calculators_homology-groups.md">Homology Groups</a></li> </ul></li> <li><a href="calculators_markush-functionalities.md">Markush functionalities</a> <ul> <li><a href="calculators_sequential-enumeration.md">Sequential enumeration</a></li> <li><a href="calculators_selected-part-enumeration.md">Selected part enumeration</a></li> <li><a href="calculators_calculate-library-size.md">Calculate library size</a></li> <li><a href="calculators_random-enumeration.md">Random enumeration</a></li> <li><a href="calculators_valence-filter.md">Valence filter</a></li> <li><a href="calculators_homology-group-enumeration.md">Homology group enumeration</a></li> <li><a href="calculators_scaffold-alignment-and-coloring.md">Scaffold alignment and coloring</a></li> <li><a href="calculators_markush-code-generation.md">Markush code generation</a></li> </ul></li> </ul></li> <li><a href="calculators_training-the-calculator-plugins.md">Training the Calculator Plugins</a> <ul> <li><a href="calculators_cxtrain-command-line-tool.md">cxtrain command line tool</a></li> <li><a href="calculators_training-the-logd-plugin.md">Training the logD Plugin</a></li> <li><a href="calculators_training-the-logp-plugin.md">Training the logP Plugin</a></li> <li><a href="calculators_training-the-pka-plugin.md">Training the pKa Plugin</a></li> </ul></li> <li><a href="calculators_cxcalc-command-line-tool.md">cxcalc command line tool</a> <ul> <li><a href="calculators_cxcalc-calculator-functions.md">cxcalc calculator functions</a></li> </ul></li> </ul></li> <li><a href="calculators_developer-guide.md">Calculator Plugins Developer's Guide</a> <ul> <li><a href="calculators_web-services.md">Calculator Plugins Web Services</a></li> <li><a href="calculators_concurrent-plugin-api-usage.md">Concurrent plugin API usage</a></li> <li><a href="calculators_custom-calculator-plugin-implementation.md">Custom Calculator Plugin implementation</a></li> <li><a href="calculators_integration-of-third-party-calculations-into-marvin-and-jchem.md">Integration of third-party calculations into Marvin and JChem</a></li> <li><a href="calculators_introduction-to-developers.md">Introduction to developers</a></li> <li><a href="calculators_plugin-api-usage-examples.md">Plugin API usage examples</a></li> <li><a href="calculators_using-calculator-plugins-via-api.md">Using Calculator Plugins via API</a></li> </ul></li> <li><a href="calculators_aws-marketplace.md">Calculators on AWS Marketplace</a> <ul> <li><a href="calculators_aws-marketplace-getting-started.md">Getting started</a></li> <li><a href="calculators_aws-marketplace-pricing.md">Pricing</a></li> <li><a href="calculators_aws-marketplace-developer-guide.md">Developer's guide</a></li> </ul></li> <li><a href="calculators_playground.md">Calculators in Playground</a></li> <li><a href="calculators_background-materials.md">Background materials</a> <ul> <li><a href="calculators_calculation-of-partial-charge-distribution.md">Calculation of partial charge distribution</a></li> <li><a href="calculators_generate3d.md">Generate3D</a></li> <li><a href="calculators_isoelectric-point-pi-calculation.md">Isoelectric point (pI) calculation</a></li> <li><a href="calculators_logp-and-logd-calculations.md">LogP and logD calculations</a></li> <li><a href="calculators_nmr-model-prediction.md">NMR model prediction</a></li> <li><a href="calculators_pka-calculation.md">pKa calculation</a></li> <li><a href="calculators_red-and-blue-representation-of-pka-values.md">Red and blue representation of pKa values</a></li> <li><a href="calculators_tautomerization-and-tautomers.md">Tautomerization and tautomers</a></li> <li><a href="calculators_validation-results.md">Validation results</a></li> <li><a href="calculators_tautomerization-and-tautomer-models-of-chemaxon.md">Tautomerization and tautomer models of Chemaxon</a></li> <li><a href="calculators_theory-of-aqueous-solubility-prediction.md">Theory of aqueous solubility prediction</a></li> <li><a href="calculators_the-tautomerization-models-behind-the-jchem-tautomer-search.md">The tautomerization models behind the JChem tautomer search</a></li> <li><a href="calculators_performance-reports.md">Calculators performance reports</a></li> </ul></li> <li><a href="calculators_licensing.md">Calculator Plugins Licensing</a></li> <li><a href="calculators_faq.md">Calculator Plugins FAQ</a></li> <li><a href="calculators_getting-help-and-support.md">Calculator Plugins Getting Help and Support</a></li> <li><a href="calculators_history-of-changes.md">Calculator Plugins History of Changes</a></li> <li><a href="calculators_system-requirements.md">Calculator Plugins System Requirements</a></li> </ul></li> <li><a href="dotnet-api_chemaxon-dotnet-api.md">Chemaxon .NET API</a></li> <li><a href="chemaxon-cloud_index.md">Chemaxon Cloud</a> <ul> <li><a href="chemaxon-cloud_user-guide_index.md">User Guide</a> <ul> <li><a href="chemaxon-cloud_user-guide_team-member_index.md">Guide for Team Members</a> <ul> <li><a href="chemaxon-cloud_user-guide_team-member_login.md">Login</a></li> <li><a href="chemaxon-cloud_user-guide_team-member_logout.md">Logout</a></li> <li><a href="chemaxon-cloud_user-guide_team-member_accessing-applications.md">Accessing Applications</a></li> <li><a href="chemaxon-cloud_user-guide_team-member_groups.md">Groups</a></li> <li><a href="chemaxon-cloud_user-guide_team-member_projects.md">Projects</a></li> </ul></li> <li><a href="chemaxon-cloud_user-guide_team-admin_index.md">Guide for Team Administrators</a> <ul> <li><a href="chemaxon-cloud_user-guide_team-admin_managing-team-members.md">Managing Team Members</a></li> <li><a href="chemaxon-cloud_user-guide_team-admin_managing-groups.md">Managing Groups</a> <ul> <li><a href="chemaxon-cloud_user-guide_team-admin_managing-groups.md#adding-another-team-administrator-to-the-team">Adding Another Team Administrator to the Team</a></li> </ul></li> <li><a href="chemaxon-cloud_user-guide_team-admin_managing-projects.md">Managing Projects</a></li> </ul></li> <li><a href="chemaxon-cloud_user-guide_system-administrator_index.md">Guide for System Administrators</a> <ul> <li><a href="chemaxon-cloud_user-guide_system-administrator_managing-a-team-space.md">Managing a Team Space</a></li> <li><a href="chemaxon-cloud_user-guide_system-administrator_managing-applications.md">Managing Applications</a></li> <li><a href="chemaxon-cloud_user-guide_system-administrator_identity-federation_index.md">Identity Federation Guide</a> <ul> <li><a href="chemaxon-cloud_user-guide_system-administrator_identity-federation_login-flow.md">Login flow diagram</a></li> <li><a href="chemaxon-cloud_user-guide_system-administrator_identity-federation_using-okta.md">Using external Okta as identity provider</a> <ul> <li><a href="chemaxon-cloud_user-guide_system-administrator_identity-federation_using-okta_customer.md">Using external Okta as identity provider - Customer side</a></li> <li><a href="chemaxon-cloud_user-guide_system-administrator_identity-federation_using-okta_chemaxon.md">Using external Okta as identity provider - Chemaxon side</a></li> </ul></li> <li><a href="chemaxon-cloud_user-guide_system-administrator_identity-federation_using-azure.md">Using Azure AD as identity provider</a></li> </ul></li> </ul></li> </ul></li> <li><a href="chemaxon-cloud_developer-guide_index.md">Developer Guide</a> <ul> <li><a href="chemaxon-cloud_developer-guide_integration-basic.md">Basic Application Integration</a></li> <li><a href="chemaxon-cloud_developer-guide_application-authentication.md">Application authentication</a></li> <li><a href="chemaxon-cloud_developer-guide_application-authorization.md">Application authorization</a></li> <li><a href="chemaxon-cloud_developer-guide_application-and-service-discovery.md">Application and Service Discovery</a></li> <li><a href="chemaxon-cloud_developer-guide_custom-claims.md">Custom Claims in Okta tokens</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_index.md">Synergy Features Catalogue</a> <ul> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-001-application-info.md">SF-001 Application info</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-002-healthcheck.md">SF-002 Health check</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-003-application-icon.md">SF-003 Application icon</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-004-web-endpoints.md">SF-004 Web endpoints</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-005-logout.md">SF-005 Logout</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-006-deep-links.md">SF-006 Deep links</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-007-form.md">SF-007 Form</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-008-forms-of-type.md">SF-008 Forms of type</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-009-form-types.md">SF-009 Form types</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-010-notification-event-types.md">SF-010 Notification Event Types</a></li> <li><a href="chemaxon-cloud_developer-guide_features-catalogue_sf-011-login">SF-011 Login</a></li> </ul></li> </ul></li> <li><a href="chemaxon-cloud_glossary.md">Glossary</a></li> </ul></li> <li><a href="synergy_index.md">Chemaxon Synergy</a> <ul> <li><a href="synergy_user-guide.md">Chemaxon Synergy User Guide</a> <ul> <li><a href="synergy_user-guide-for-team-members.md">Chemaxon Synergy User Guide for Team Members</a> <ul> <li><a href="synergy_accessing-applicatons.md">Accessing Applicatons</a></li> <li><a href="synergy_groups.md">Groups</a></li> <li><a href="synergy_logging-in-to-chemaxon-synergy.md">Logging in to Chemaxon Synergy</a></li> <li><a href="synergy_logging-out-of-synergy.md">Logging out of Synergy</a></li> </ul></li> <li><a href="synergy_guide-for-team-administrators.md">Guide for Team Administrators</a> <ul> <li><a href="synergy_inviting-other-users-to-the-team.md">Inviting Other Users to the Team</a></li> <li><a href="synergy_inactivating-users-of-the-team.md">Inactivating Users of the Team</a></li> <li><a href="synergy_adding-another-team-administrator-to-the-team.md">Adding Another Team Administrator to the Team</a></li> <li><a href="synergy_managing-groups.md">Managing Groups</a></li> <li><a href="synergy_managing-projects.md">Managing Projects</a></li> <li><a href="synergy_centrify-configuration.md">Centrify configuration</a></li> </ul></li> </ul></li> <li><a href="synergy_developer-guide.md">Chemaxon Synergy Developer Guide</a> <ul> <li><a href="synergy_application-and-service-discovery.md">Application and Service Discovery</a></li> <li><a href="synergy_application-authentication.md">Application authentication</a></li> <li><a href="synergy_application-authorization.md">Application authorization</a></li> <li><a href="synergy_integration-workshop.md">Chemaxon Synergy integration workshop</a></li> <li><a href="synergy_features-catalogue.md">Synergy Features Catalogue</a> <ul> <li><a href="synergy_sf-001-application-info.md">SF-001 Application info</a></li> <li><a href="synergy_sf-002-healthcheck.md">SF-002 Healthcheck</a></li> <li><a href="synergy_sf-003-application-icon.md">SF-003 Application icon</a></li> <li><a href="synergy_sf-004-web-endpoints.md">SF-004 Web endpoints</a></li> <li><a href="synergy_sf-005-logout.md">SF-005 Logout</a></li> <li><a href="synergy_sf-006-deep-links.md">SF-006 Deep links</a></li> <li><a href="synergy_sf-007-form.md">SF-007 Form</a></li> <li><a href="synergy_sf-008-forms-of-type.md">SF-008 Forms of type</a></li> <li><a href="synergy_sf-009-form-types.md">SF-009 Form types</a></li> <li><a href="synergy_sf-010-notification-event-types.md">SF-010 Notification Event Types</a></li> </ul></li> </ul></li> <li><a href="synergy_administrator-guide.md">Chemaxon Synergy Administrator Guide</a> <ul> <li><a href="synergy_guide-for-system-administrators.md">Guide for System Administrators</a> <ul> <li><a href="synergy_creating-a-team-space.md">Creating a Team Space</a></li> <li><a href="synergy_registering-applications.md">Registering Applications</a></li> <li><a href="synergy_removing-an-application-instance-from-a-team-space.md">Removing an application instance from a team space when it is not needed anymore</a></li> </ul></li> </ul></li> <li><a href="synergy_history-of-changes.md">Chemaxon Synergy History of Changes</a></li> </ul></li> <li><a href="document-to-structure_index.md">Document to Structure</a> <ul> <li><a href="document-to-structure_user-guide.md">Document to Structure User Guide</a> <ul> <li><a href="document-to-structure_configuring-osr-tools.md">Configuring OSR tools for Document to Structure</a></li> </ul></li> <li><a href="document-to-structure_developer-guide.md">Document to Structure Developer Guide</a></li> <li><a href="document-to-structure_format-options.md">Document to Structure Format Options</a></li> <li><a href="document-to-structure_licensing.md">Document to Structure Licensing</a></li> <li><a href="document-to-structure_getting-help-and-support.md">Document to Structure Getting Help and Support</a></li> <li><a href="document-to-structure_history-of-changes.md">Document to Structure History of Changes</a> <ul> <li><a href="document-to-structure_migration-guide.md">Document to Structure Migration Guide</a></li> </ul></li> </ul></li> <li><a href="jchem-base_index.md">JChem Base</a> <ul> <li><a href="jchem-base_administration-guide-jchem-manager.md">Administration Guide</a> <ul> <li><a href="jchem-base_installation-guide.md">Installation Guide</a></li> <li><a href="jchem-base_upgrade-guide.md">Upgrade Guide</a></li> <li><a href="jchem-base_system-requirements.md">System Requirements</a></li> <li><a href="jchem-base_multiuser-support.md">Multiuser Support</a></li> <li><a href="jchem-base_tomcat-configuration.md">Tomcat Configuration</a></li> <li><a href="jchem-base_preparing-and-running-batch-files-and-shell-scripts.md">Preparing and Running Batch Files and Shell Scripts</a></li> </ul></li> <li><a href="jchem-base_developer-guide.md">Developer Guide</a> <ul> <li><a href="jchem-base_introduction-for-java-applications.md">Introduction for Java applications</a></li> <li><a href="jchem-base_jchem-chemical-database-concepts.md">JChem Chemical Database Concepts</a></li> <li><a href="jchem-base_file-import-export-tools.md">File Import Export Tools</a></li> <li><a href="jchem-base_modifying-structure-tables.md">Modifying Structure Tables</a></li> <li><a href="jchem-base_r-group-decomposition-developer-guide.md">R-group Decomposition Developer's Guide</a></li> <li><a href="jchem-base_structure-searching.md">Structure Searching</a></li> <li><a href="jchem-base_utilities.md">Utilities</a></li> <li><a href="jchem-base_api-documentation.md">JChem Base API documentation</a></li> </ul></li> <li><a href="jchem-base_user-guide.md">User Guide</a> <ul> <li><a href="jchem-base_query-guide.md">Query Guide</a> <ul> <li><a href="jchem-base_search-types.md">Search types</a></li> <li><a href="jchem-base_similarity-search.md">Similarity search</a></li> <li><a href="jchem-base_query-features.md">Query features</a></li> <li><a href="jchem-base_stereochemistry.md">Stereochemistry</a></li> <li><a href="jchem-base_special-search-types.md">Special search types</a> <ul> <li><a href="jchem-base_r-group-structures.md">R-group structures</a></li> <li><a href="jchem-base_r-group-decomposition-user-guide.md">R-group Decomposition User's Guide</a></li> <li><a href="jchem-base_searching-in-markush-targets-tables.md">Searching in Markush targets tables</a></li> <li><a href="jchem-base_reaction-search.md">Reaction search</a></li> <li><a href="jchem-base_polymer-search.md">Polymer search</a></li> <li><a href="jchem-base_sophisticated-chemical-formula-search.md">Sophisticated chemical formula search</a></li> </ul></li> <li><a href="jchem-base_search-options.md">Search options</a> <ul> <li><a href="jchem-base_atomproperty-specific-search-options.md">Atomproperty specific search options</a></li> <li><a href="jchem-base_attached-data-specific-search-options.md">Attached data specific search options</a></li> <li><a href="jchem-base_bond-specific-search-options.md">Bond specific search options</a></li> <li><a href="jchem-base_chemical-terms-specific-search-options.md">Chemical terms specific search options</a></li> <li><a href="jchem-base_database-specific-search-options.md">Database specific search options</a></li> <li><a href="jchem-base_general-search-options.md">General search options</a></li> <li><a href="jchem-base_hitdisplay-specific-search-options.md">Hitdisplay specific search options</a></li> <li><a href="jchem-base_markush-structure-specific-search-options.md">Markush structure specific search options</a></li> <li><a href="jchem-base_performance-specific-search-options.md">Performance specific search options</a></li> <li><a href="jchem-base_polymer-specific-search-options.md">Polymer specific search options</a></li> <li><a href="jchem-base_query-feature-specific-search-options.md">Query feature specific search options</a></li> <li><a href="jchem-base_reaction-specific-search-options.md">Reaction specific search options</a></li> <li><a href="jchem-base_resultset-specific-search-options.md">Resultset specific search options</a></li> <li><a href="jchem-base_similarity-specific-search-options.md">Similarity specific search options</a></li> <li><a href="jchem-base_stereo-specific-search-options.md">Stereo specific search options</a></li> <li><a href="jchem-base_tautomer-specific-search-options.md">Tautomer specific search options</a></li> <li><a href="jchem-base_tautomer-search-vague-bond-search-sp-hybridization.md">Tautomer search - Vague bond search - sp-Hybridization</a></li> </ul></li> <li><a href="jchem-base_standardization.md">Standardization</a></li> <li><a href="jchem-base_hit-display-coloring.md">Hit display-coloring</a></li> <li><a href="jchem-base_appendix.md">Appendix</a></li> <li><a href="jchem-base_matching-query-target-examples.md">Matching Query - Target Examples</a></li> </ul></li> <li><a href="jchem-base_jcsearch-command-line-tool.md">jcsearch Command Line Tool</a></li> <li><a href="jchem-base_jcunique-command-line-tool.md">jcunique Command Line Tool</a></li> <li><a href="jchem-base_homology-groups.md">Homology Groups in Markush Structures</a></li> </ul></li> <li><a href="jchem-base_faq.md">FAQ</a> <ul> <li><a href="jchem-base_jcb-faq.md">JCB FAQ</a></li> <li><a href="jchem-base_and-cartridge-performance-information.md">JChem Base and Cartridge Performance Information</a> <ul> <li><a href="jchem-base_environment-information-of-performance-benchmark.md">Environment Information of Performance Benchmark</a></li> </ul></li> </ul></li> <li><a href="jchem-base_history-of-changes.md">History of Changes</a> <ul> <li><a href="jchem-base_jchem-history-of-changes-from-version-1-0-4-to-6-3-4.md">JChem History of Changes from version 1.0.4 to 6.3.4</a></li> </ul></li> <li><a href="jchem-base_getting-help-and-support.md">Getting Help and Support</a></li> </ul></li> <li><a href="jchem-choral_index.md">JChem Choral</a> <ul> <li><a href="jchem-choral_installation-and-administration.md">Administration Guide</a> <ul> <li><a href="jchem-choral_installation-guide.md">Installation Guide</a></li> <li><a href="jchem-choral_upgrade-guide.md">Upgrade Guide</a></li> <li><a href="jchem-choral_system-requirements.md">System Requirements</a> </li> <li><a href="jchem-choral_installation-on-amazon-oracle-rds.md">Choral Installation on Amazon Oracle RDS</a></li> <li><a href="jchem-choral_installation-on-aws-oracle-rds-and-fargate.md">Choral Installation on AWS Oracle RDS and Fargate</a></li> <li><a href="jchem-choral_upgrade-without-downtime.md">Choral Upgrade without Downtime</a></li> </ul></li> <li><a href="jchem-choral_developer-guide.md">Developer Guide</a> <ul> <li><a href="jchem-choral_api-usage.md">API Usage</a></li> </ul></li> <li><a href="general_second-generation-search-engine.md">Second Generation Search Engine</a></li> <li><a href="jchem-choral_faq-and-known-issues.md">FAQ and Known Issues</a></li> <li><a href="jchem-choral_comparison-of-jchem-choral-and-jchem-oracle-cartridge.md">Comparison of JChem Choral and JChem Oracle Cartridge</a></li> <li><a href="jchem-choral_migration-guide-from-jchem-oracle-cartridge.md">Migration guide to Choral from JOC</a></li> <li><a href="jchem-choral_history-of-changes.md">History of Changes</a></li> </ul></li> <li><a href="jchem-microservices_index.md">JChem Microservices</a> <ul> <li><a href="jchem-microservices_introduction.md">Introduction</a></li> <li><a href="jchem-microservices_administration-guide.md">Administration Guide</a> <ul> <li><a href="jchem-microservices_installation-guide.md">Installation Guide</a></li> <li><a href="jchem-microservices_upgrade-guide.md">Upgrade Guide</a></li> <li><a href="jchem-microservices_system-requirements.md">System requirements</a></li> <li><a href="jchem-microservices_licenses.md">Licenses</a></li> <li><a href="jchem-microservices_logging-and-monitoring.md">Logging and monitoring</a></li> <li><a href="jchem-microservices_architecture.md">Architecture</a></li> <li><a href="jchem-microservices_common-modules.md">Common modules</a></li> </ul></li> <li><a href="jchem-microservices_developer-guide.md">Developer Guide</a></li> <li><a href="jchem-microservices_calculations-web-services.md">Calculations Web Services</a></li> <li><a href="jchem-microservices_db-web-services.md">DB Web Services</a></li> <li><a href="jchem-microservices_io-web-services.md">IO Web Services</a></li> <li><a href="jchem-microservices_markush-web-services.md">Markush Web Services</a></li> <li><a href="jchem-microservices_reactor-web-services.md">Reactor Web Services</a></li> <li><a href="jchem-microservices_structure-checker-web-services.md">Structure Checker Web Services</a></li> <li><a href="jchem-microservices_structure-manipulation.md">Structure Manipulation</a></li> <li><a href="jchem-microservices_task-manager.md">Task Manager</a></li> <li><a href="general_second-generation-search-engine.md">Second Generation Search Engine</a></li> <li><a href="jchem-microservices_faq-and-known-issues.md">JChem Microservices FAQ and Known Issues</a></li> <li><a href="jchem-microservices_history-of-changes.md">JChem Microservices History of Changes</a></li> </ul></li> <li><a href="jchem-oracle-cartridge_index.md">JChem Oracle Cartridge</a> <ul> <li><a href="jchem-oracle-cartridge_installation-and-administration-of-jchem-cartridge-for-oracle.md">Administration Guide</a> <ul> <li><a href="jchem-oracle-cartridge_installation-guide.md">Installation Guide</a></li> <li><a href="jchem-oracle-cartridge_upgrade-guide.md">Upgrade Guide</a></li> <li><a href="jchem-oracle-cartridge_system-requirements.md">System Requirements</a></li> <li><a href="jchem-oracle-cartridge_getting-started-guide.md">Getting Started Guide</a></li> <li><a href="jchem-oracle-cartridge_migration-of-jchem-oracle-cartridge.md">Migration of JChem Oracle Cartidge</a></li> </ul></li> <li><a href="jchem-oracle-cartridge_developer-guide.md">Developer Guide</a> <ul> <li><a href="jchem-oracle-cartridge_jchem-cartridge-for-oracle.md">JChem Cartridge for Oracle</a></li> <li><a href="jchem-oracle-cartridge_cartridge-api.md">Cartridge API</a></li> <li><a href="jchem-oracle-cartridge_cartridge-api-deferrred-error-handling.md">Cartridge API - Deferrred Error Handling</a></li> <li><a href="jchem-oracle-cartridge_description-of-parameters.md">Description of parameters</a></li> <li><a href="jchem-oracle-cartridge_external-java-interfaces.md">External Java interfaces</a></li> <li><a href="jchem-oracle-cartridge_generic-molecular-descriptor-support.md">Generic Molecular Descriptor Support</a></li> </ul></li> <li><a href="jchem-oracle-cartridge_faq.md">FAQ</a> <ul> <li><a href="jchem-oracle-cartridge_joc-faq.md">JOC FAQ</a></li> <li><a href="jchem-oracle-cartridge_jchem-cartridge-performance-information.md">JChem Cartridge Performance Information</a> <ul> <li><a href="jchem-oracle-cartridge_joc-environment-information-of-performance-benchmark.md">JOC Environment Information of Performance Benchmark</a></li> </ul></li> </ul></li> <li><a href="jchem-oracle-cartridge_history-of-changes.md">History of Changes</a></li> <li><a href="jchem-oracle-cartridge_getting-help-and-support.md">Getting Help and Support</a></li> </ul></li> <li><a href="jchem-postgresql-cartridge_index.md">JChem PostgreSQL Cartridge</a> <ul> <li><a href="jchem-postgresql-cartridge_installation-and-administration.md">Administration Guide</a> <ul> <li><a href="jchem-postgresql-cartridge_installation-guide.md">Installation Guide</a></li> <li><a href="jchem-postgresql-cartridge_upgrade-guide.md">Upgrade Guide</a></li> <li><a href="jchem-postgresql-cartridge_system-requirements.md">System Requirements</a> </li> <li><a href="jchem-postgresql-cartridge_getting-started.md">Getting Started</a></li> <li><a href="jchem-postgresql-cartridge_install-jpc-on-non-standard-postgresql-setup.md">Install JPC on non standard PostgreSQL setup</a></li> <li><a href="jchem-postgresql-cartridge_jpc-ha-installation-guide.md">JPC HA Installation Guide</a></li> <li><a href="jchem-postgresql-cartridge_upgrade-of-postgresql-database-together-with-jchem-postgresql-cartridge.md">Upgrade of PostgreSQL database together with JChem PostgreSQL Cartridge</a></li> </ul></li> <li><a href="jchem-postgresql-cartridge_developer-guide.md">Developer Guide</a> <ul> <li><a href="jchem-postgresql-cartridge_api-usage.md">API Usage</a></li> <li><a href="jchem-postgresql-cartridge_perf-out-parameters.md">JPC perf_out parameters</a></li> <li><a href="jchem-postgresql-cartridge_deprecated-api.md">Deprecated API</a></li> <li><a href="jchem-postgresql-cartridge_custom-structure-checker-and-fixer.md">Custom Structure Checker and Fixer in JPC</a></li> <li><a href="jchem-postgresql-cartridge_citus-distibuted-jchem-postgresql-cartridge.md">Citus Distibuted JChem PostgreSQL Cartridge</a></li> <li><a href="jchem-postgresql-cartridge_jdbc-caution.md">JDBC Caution</a></li> </ul></li> <li><a href="general_second-generation-search-engine.md">Second Generation Search Engine</a></li> <li><a href="jchem-postgresql-cartridge_faq-and-known-issues.md">FAQ and Known Issues</a></li> <li><a href="jchem-postgresql-cartridge_history-of-changes.md">History of Changes</a></li> <li><a href="jchem-postgresql-cartridge_getting-help-and-support.md">Getting Help and Support</a></li> <li><a href="jchem-postgresql-cartridge_comparison-to-jchem-oracle-cartridge.md">Comparison of JChem PostgreSQL Cartridge and JChem Oracle Cartridge</a></li> <li><a href="jchem-postgresql-cartridge_migration-guide.md">Migration Guide</a> <ul> <li><a href="jchem-postgresql-cartridge_migration-guide-from-jchem-oracle-cartridge.md">Migration guide to JPC from JOC</a></li> </ul></li> </ul></li> <li><a href="jklustor_index.md">JKlustor</a> <ul> <li><a href="jklustor_what-is-jklustor.md">What is JKlustor</a></li> <li><a href="jklustor_clustering-methods.md">Clustering methods</a> <ul> <li><a href="jklustor_hierarchical-clustering.md">Hierarchical clustering</a> <ul> <li><a href="jklustor_mcs-search-and-libmcs.md">MCS search and LibMCS</a> <ul> <li><a href="jklustor_maximum-common-substructure-mcs-search.md">Maximum Common Substructure (MCS) search</a></li> <li><a href="jklustor_library-mcs-libmcs-clustering.md">Library MCS (LibMCS) clustering</a></li> <li><a href="jklustor_libmcs-licensing.md">LibMCS licensing</a></li> </ul></li> <li><a href="jklustor_ward-clustering.md">Ward clustering</a></li> </ul></li> <li><a href="jklustor_non-hierarchical-clustering.md">Non-hierarchical clustering</a> <ul> <li><a href="jklustor_bemis-murcko-clustering.md">Bemis-Murcko clustering</a></li> <li><a href="jklustor_diverse-set-selection.md">Diverse Set Selection</a></li> <li><a href="jklustor_jarvis-patrick-clustering.md">Jarvis-Patrick clustering</a></li> <li><a href="jklustor_k-means-clustering.md">K-means clustering</a></li> <li><a href="jklustor_sphere-exclusion-clustering.md">Sphere 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href="marvin-js_abbreviated-groups-dialog.md">Abbreviated Groups Dialog</a> <ul> <li><a href="marvin-js_default-abbreviated-group-list.md">Default Abbreviated Group List</a></li> </ul></li> <li><a href="marvin-js_atom-properties-dialog.md">Atom Properties Dialog</a></li> <li><a href="marvin-js_atom-query-properties-dialog.md">Atom Query Properties Dialog</a></li> <li><a href="marvin-js_attached-data-dialog.md">Attached Data Dialog</a></li> <li><a href="marvin-js_bond-properties-dialog.md">Bond Properties Dialog</a></li> <li><a href="marvin-js_export-dialog.md">Export Dialog</a></li> <li><a href="marvin-js_import-dialog.md">Import Dialog</a></li> <li><a href="marvin-js_periodic-table-dialog.md">Periodic Table Dialog</a></li> <li><a href="marvin-js_pseudo-atom-dialog.md">Pseudo Atom Dialog</a></li> <li><a href="marvin-js_r-group-dialog.md">R-group Dialog</a></li> <li><a href="marvin-js_r-logic-dialog.md">R-logic Dialog</a></li> <li><a href="marvin-js_set-box-color-dialog.md">Set Box Color Dialog</a></li> <li><a href="marvin-js_s-group-dialog.md">S-group Dialog</a></li> <li><a href="marvin-js_text-dialog.md">Text Dialog</a></li> <li><a href="marvin-js_view-settings-dialog.md">View Settings Dialog</a></li> </ul></li> <li><a href="marvin-js_toolbars.md">Toolbars</a> <ul> <li><a href="marvin-js_atom-toolbar-right-toolbar.md">Atom Toolbar - Right Toolbar</a></li> <li><a href="marvin-js_general-toolbar-top-toolbar.md">General Toolbar - Top Toolbar</a></li> <li><a href="marvin-js_template-toolbar-bottom-toolbar.md">Template Toolbar - Bottom Toolbar</a></li> <li><a href="marvin-js_tools-toolbar-left-toolbar.md">Tools Toolbar - Left Toolbar</a></li> </ul></li> <li><a href="marvin-js_context-menus.md">Context Menus</a> <ul> <li><a href="marvin-js_abbreviated-group-context-menu.md">Abbreviated Group Context Menu</a></li> <li><a href="marvin-js_atom-context-menu.md">Atom Context Menu</a></li> <li><a href="marvin-js_bond-context-menu.md">Bond Context Menu</a></li> <li><a href="marvin-js_empty-space-context-menu.md">Empty Space Context Menu</a></li> <li><a href="marvin-js_graphical-objects-context-menu.md">Graphical Objects Context Menu</a></li> <li><a href="marvin-js_r-group-label-context-menu.md">R-group Label Context Menu</a></li> <li><a href="marvin-js_selection-context-menu.md">Selection Context Menu</a></li> <li><a href="marvin-js_s-group-context-menu.md">S-group Context Menu</a></li> </ul></li> </ul></li> <li><a href="marvin-js_drawing-and-editing-options.md">Drawing and Editing Options</a> <ul> <li><a href="marvin-js_abbreviations.md">Abbreviations</a></li> <li><a href="marvin-js_atom.md">Atom</a></li> <li><a href="marvin-js_atom-mapping.md">Atom Mapping</a></li> <li><a href="marvin-js_bond.md">Bond</a></li> <li><a href="marvin-js_chains.md">Chains</a></li> <li><a href="marvin-js_copy-structures.md">Copy Structures</a></li> <li><a href="marvin-js_graphical-objects.md">Graphical Objects</a></li> <li><a href="marvin-js_groups.md">Groups</a></li> <li><a href="marvin-js_radicals-and-lone-pairs.md">Radicals and Lone Pairs</a></li> <li><a href="marvin-js_reaction.md">Reaction</a></li> <li><a href="marvin-js_reaction-mechanism.md">Reaction Mechanism</a></li> <li><a href="marvin-js_r-group-representation-and-editing-options.md">R-group Representation and Editing Options</a></li> <li><a href="marvin-js_rotating-in-2d.md">Rotating in 2D</a></li> <li><a href="marvin-js_snapped-objects.md">Snapped Objects</a></li> <li><a href="marvin-js_structural-templates.md">Structure Templates</a></li> <li><a href="marvin-js_peptides.md">Peptides</a></li> <li><a href="marvin-js_text-editing.md">Text Editing</a></li> </ul></li> <li><a href="marvin-js_feature-overview-pages.md">Feature Overview Pages</a> <ul> <li><a href="marvin-js_markush-structures.md">Markush Structures</a></li> <li><a href="marvin-js_query-structures.md">Query Structures</a></li> <li><a href="marvin-js_stereochemistry.md">Stereochemistry</a></li> <li><a href="marvin-js_reactions-and-mechanisms.md">Reactions and Mechanisms</a></li> <li><a href="marvin-js_representation-of-jchem-base-query-functions.md">Representation of JChem Base Query Functions</a></li> </ul></li> <li><a href="marvin-js_keyboard-shortcuts.md">Keyboard Shortcuts</a></li> </ul></li> <li><a href="marvin-js_developer-resources.md">Developer Resources</a> <ul> <li><a href="marvin-js_installation-and-upgrade.md">Marvin JS Installation and System Requirements</a></li> <li><a href="marvin-js_how-to-embed.md">Embedding Marvin JS</a></li> <li><a href="marvin-js_web-services-dev.md">Extending Functionalities with Web Services</a></li> <li><a href="marvin-js_troubleshooting.md">Troubleshooting</a></li> <li><a href="marvin-js_third-party-licenses.md">Third Party Licenses</a></li> <li><a href="marvin-js_web-services.md">Marvin JS Web Services</a></li> </ul></li> <li><a href="marvin-js_history-of-changes.md">History of Changes</a></li> <li><a href="marvin-js_faq.md">Frequently Asked Questions</a></li> <li><a href="marvin-js_video-tutorials.md">Video Tutorials</a></li> <li><a href="marvin-js_marvin-js-and-marvin-sketch.md">Comparison of Marvin JS and MarvinSketch Feature Sets</a></li> </ul></li> <li><a href="marvin_index.md">Marvin</a> <ul> <li><a href="marvin_sketch-js-comparison.md">Comparison with Marvin JS and Marvin Sketch</a></li> <li><a href="marvin_shortcuts-and-tricks.md">Shortcuts and tricks</a> </li> </ul></li> <li><a href="name-to-structure_index.md">Name to Structure</a> <ul> <li><a href="name-to-structure_user-guide.md">Name to Structure User Guide</a> <ul> <li><a href="name-to-structure_custom-dictionary.md">Custom Dictionary in Name Import</a></li> <li><a href="name-to-structure_custom-webservice.md">Custom Webservice in Name Import</a></li> </ul></li> <li><a href="name-to-structure_developer-guide.md">Name to Structure Developer Guide</a></li> <li><a href="name-to-structure_format-options.md">Name to Structure Format Options</a></li> <li><a href="name-to-structure_getting-help-and-support.md">Name to Structure Getting Help and Support</a></li> <li><a href="name-to-structure_history-of-changes.md">Name to Structure History of Changes</a></li> <li><a href="name-to-structure_licensing.md">Name to Structure Licensing</a></li> </ul></li> <li><a href="reactor_index.md">Reactor</a> <ul> <li><a href="reactor_user-guide.md">Reactor User's Guide</a> <ul> <li><a href="reactor_introduction-to-reactor.md">Introduction to Reactor</a> <ul> <li><a href="reactor_features.md">Reactor Features</a></li> </ul></li> <li><a href="reactor_getting-started.md">Reactor Getting Started</a> <ul> <li><a href="reactor_step-by-step.md">Reactor in Step-by-Step</a></li> </ul></li> <li><a href="reactor_concepts.md">Reactor Concepts</a> <ul> <li><a href="reactor_virtual-library-design.md">Virtual Library Design</a></li> <li><a href="reactor_smart-reactions.md">Smart reactions</a> <ul> <li><a href="reactor_stereoselectivity.md">Stereoselectivity</a></li> <li><a href="reactor_regioselectivity.md">Regioselectivity</a></li> </ul></li> </ul></li> <li><a href="reactor_examples.md">Reactor Examples</a> <ul> <li><a href="reactor_simple-examples.md">Simple examples</a></li> <li><a href="reactor_multiple-reactants.md">Multiple reactants</a></li> <li><a href="reactor_reactivity-rules.md">Reactivity rules</a></li> <li><a href="reactor_usage-examples.md">Reactor usage examples</a></li> <li><a href="reactor_selectivity-rules.md">Selectivity rules</a></li> </ul></li> <li><a href="reactor_working-with-reactor.md">Working with Reactor</a> <ul> <li><a href="reactor_specifying-reactions.md">Specifying Reactions</a> <ul> <li><a href="reactor_drawing-a-reaction-scheme.md">Drawing a Reaction Scheme</a> <ul> <li><a href="reactor_introducing-the-reaction-scheme.md">Introducing the Reaction Scheme</a></li> <li><a href="reactor_advanced-reaction-scheme-drawing.md">Advanced Reaction Scheme Drawing</a></li> </ul></li> <li><a href="reactor_reaction-library.md">Reaction Library</a></li> </ul></li> <li><a href="reactor_specifying-reactants.md">Specifying Reactants</a></li> <li><a href="reactor_reaction-mapping.md">Reaction Mapping</a> <ul> <li><a href="reactor_orphan-atoms.md">Orphan atoms</a></li> <li><a href="reactor_other-reaction-mapping-styles.md">Other reaction mapping styles</a></li> </ul></li> <li><a href="reactor_reaction-rules.md">Reaction Rules</a> <ul> <li><a href="reactor_exclude-rule.md">Exclude Rule</a></li> <li><a href="reactor_reactivity-rule.md">Reactivity Rule</a></li> <li><a href="reactor_selectivity-rule.md">Selectivity Rule</a></li> </ul></li> <li><a href="reactor_reactant-combinations.md">Reactant Combinations</a></li> <li><a href="reactor_running-reactor.md">Running Reactor</a></li> <li><a href="reactor_interfaces.md">Reactor Interfaces</a> <ul> <li><a href="reactor_application.md">Reactor Application</a> <ul> <li><a href="reactor_add-reaction-file.md">Add reaction file</a></li> <li><a href="reactor_specify-reactants.md">Specify reactants</a></li> <li><a href="reactor_set-runtime-options-for-reaction-processing.md">Set runtime options for reaction processing</a> <ul> <li><a href="reactor_general-options.md">General options</a></li> <li><a href="reactor_advanced-options.md">Advanced options</a></li> <li><a href="reactor_synthesis-code-options.md">Synthesis code options</a></li> <li><a href="reactor_property-copy.md">Property Copy</a></li> </ul></li> <li><a href="reactor_run-the-reaction-and-generate-products-in-batch-mode.md">Run the reaction and generate products in batch mode</a></li> </ul></li> <li><a href="reactor_command-line-application.md">Reactor Command-line Application</a> <ul> <li><a href="reactor_using-the-react-command-line-interface.md">Using the react command-line interface</a></li> <li><a href="reactor_options-react-cli.md">Options - react CLI</a> <ul> <li><a href="reactor_reaction-file-react-cli.md">Reaction file - React CLI</a></li> <li><a href="reactor_input-reactants-react-cli.md">Input (Reactants) - React CLI</a></li> <li><a href="reactor_reactant-processing-modes-react-cli.md">Reactant processing modes - React CLI</a></li> <li><a href="reactor_output-react-cli.md">Output - React CLI</a></li> <li><a href="reactor_reaction-rules-react-cli.md">Reaction rules - React CLI</a></li> <li><a href="reactor_product-related-options.md">Product related options</a></li> <li><a href="reactor_reporting-options.md">Reporting options</a></li> <li><a href="reactor_mapping-related-options.md">Mapping related options</a></li> <li><a href="reactor_special-options.md">Special options</a></li> <li><a href="reactor_ratio-react-cli.md">Ratio - React CLI</a></li> <li><a href="reactor_reverse-reaction-react-cli.md">Reverse reaction - React CLI</a></li> </ul></li> </ul></li> <li><a href="reactor_reactor-in-instant-jchem.md">Reactor in Instant JChem</a></li> <li><a href="reactor_reactor-in-jchem-for-excel.md">Reactor in JChem for Excel</a> <ul> <li><a href="reactor_jcreactproductstructure-function.md">JCReactProductStructure function</a> <ul> <li><a href="reactor_prerequisites-of-jcreactproductstructure-function.md">Prerequisites of JCReactProductStructure function</a></li> <li><a href="reactor_insert-jcreactproductstructure-function.md">Insert JCReactProductStructure function</a></li> <li><a href="reactor_populate-cells-with-jcreactproductstructure-results.md">Populate cells with JCReactProductStructure results</a></li> <li><a href="reactor_example-on-multiple-product-as-result.md">Example on multiple product as result</a></li> </ul></li> <li><a href="reactor_jcreactreactionstructure-function.md">JCReactReactionStructure function</a> <ul> <li><a href="reactor_prerequisites-jcreactreactionstructure.md">Prerequisites - JCReactReactionStructure</a></li> <li><a href="reactor_insert-jcreactreactionstructure-function.md">Insert JCReactReactionStructure function</a></li> <li><a href="reactor_populate-cells-with-jcreactreactionstructure-result.md">Populate cells with JCReactReactionStructure result</a></li> </ul></li> <li><a href="reactor_examples-injchemforexcelusage-reactor.md">Reactor Examples inJChemforExcelUsage Reactor</a></li> </ul></li> <li><a href="reactor_reactor-in-knime.md">Reactor in KNIME</a> <ul> <li><a href="reactor_quick-help.md">Quick help</a></li> </ul></li> <li><a href="reactor_reactor-in-pipeline-pilot.md">Reactor in Pipeline Pilot</a></li> <li><a href="reactor_api-web-services.md">API, Web Services</a></li> <li><a href="reactor_glossary.md">Glossary</a> <ul> <li><a href="reactor_isotopes.md">Isotopes</a></li> <li><a href="reactor_manual-selection.md">Manual selection</a></li> <li><a href="reactor_output-file-format.md">Output file format</a></li> <li><a href="reactor_product-list.md">Product list</a></li> <li><a href="reactor_ratio.md">Ratio</a></li> <li><a href="reactor_reaction-file-reaction-equation.md">Reaction File - Reaction Equation</a></li> <li><a href="reactor_reaction-stereo.md">Reaction stereo</a></li> <li><a href="reactor_reversed-reaction.md">Reversed reaction</a></li> <li><a href="reactor_standardization-in-reactor.md">Standardization in Reactor</a></li> <li><a href="reactor_standard-properties-in-the-chemaxon-reaction-library.md">Standard Properties in the Chemaxon Reaction Library</a></li> </ul></li> </ul></li> </ul></li> </ul></li> <li><a href="reactor_faq.md">Reactor FAQ</a></li> <li><a href="reactor_licensing.md">Reactor Licensing</a></li> <li><a href="reactor_getting-help-and-support.md">Reactor Getting Help and Support</a></li> <li><a href="reactor_history-of-changes.md">Reactor History of Changes</a></li> <li><a href="reactor_configuration-files.md">Reactor Configuration Files</a></li> </ul></li> <li><a href="screen_index.md">Screen</a> <ul> <li><a href="screen_introduction-to-virtual-screening.md">Introduction to Virtual Screening</a></li> <li><a href="screen_screenmd.md">ScreenMD</a></li> <li><a href="screen_screen3d.md">Screen3D</a></li> <li><a href="screen_developer-guide.md">Screen Developer Guide</a></li> <li><a href="screen_history-of-changes.md">Screen History of Changes</a></li> <li><a href="screen_licensing.md">Screen licensing</a></li> </ul></li> <li><a href="standardizer_index.md">Standardizer</a> <ul> <li><a href="standardizer_user-guide.md">Standardizer User's Guide</a> <ul> <li><a href="standardizer_introduction.md">Standardizer Introduction</a> <ul> <li><a href="standardizer_in-a-nutshell.md">Standardizer in a Nutshell</a></li> <li><a href="standardizer_why-use-standardizer.md">Why Use Standardizer</a></li> </ul></li> <li><a href="standardizer_getting-started.md">Standardizer Getting Started</a> <ul> <li><a href="standardizer_standardization-in-step-by-step.md">Standardization in Step-by-Step</a></li> <li><a href="standardizer_quick-help-on-configuration-design.md">Quick Help on Configuration Design</a></li> </ul></li> <li><a href="standardizer_concepts.md">Standardizer Concepts</a> <ul> <li><a href="standardizer_action.md">Action</a></li> <li><a href="standardizer_configuration.md">Standardizer Configuration</a></li> <li><a href="standardizer_standardizing-molecules.md">Standardizing Molecules</a></li> <li><a href="standardizer_typical-workflows.md">Typical Workflows</a></li> </ul></li> <li><a href="standardizer_working-with-standardizer.md">Working with Standardizer</a> <ul> <li><a href="standardizer_actions.md">Standardizer Actions</a> <ul> <li><a href="standardizer_add-explicit-hydrogens.md">Add Explicit Hydrogens</a></li> <li><a href="standardizer_alias-to-atom.md">Alias to Atom</a></li> <li><a href="standardizer_alias-to-group.md">Alias to Group</a></li> <li><a href="standardizer_aromatize.md">Aromatize</a></li> <li><a href="standardizer_clean-2d.md">Clean 2D</a></li> <li><a href="standardizer_clean-3d.md">Clean 3D</a></li> <li><a href="standardizer_clear-isotopes.md">Clear Isotopes</a></li> <li><a href="standardizer_clear-stereo.md">Clear Stereo</a></li> <li><a href="standardizer_contract-s-groups.md">Contract S-groups</a></li> <li><a href="standardizer_convert-double-bonds.md">Convert Double Bonds</a></li> <li><a href="standardizer_convert-pi-metal-bonds.md">Convert Pi-metal Bonds</a></li> <li><a href="standardizer_convert-to-enhanced-stereo.md">Convert to Enhanced Stereo</a></li> <li><a href="standardizer_create-group.md">Create Group</a></li> <li><a href="standardizer_dearomatize.md">Dearomatize</a></li> <li><a href="standardizer_disconnect-metal-atoms.md">Disconnect Metal Atoms</a></li> <li><a href="standardizer_expand-s-groups.md">Expand S-groups</a></li> <li><a href="standardizer_expand-stoichiometry.md">Expand Stoichiometry</a></li> <li><a href="standardizer_map.md">Map</a></li> <li><a href="standardizer_map-reaction.md">Map Reaction</a></li> <li><a href="standardizer_mesomerize.md">Mesomerize</a></li> <li><a href="standardizer_neutralize.md">Neutralize</a></li> <li><a href="standardizer_rearrange-reaction.md">Rearrange Reaction</a></li> <li><a href="standardizer_remove-absolute-stereo.md">Remove Absolute Stereo</a></li> <li><a href="standardizer_remove-atom-values.md">Remove Atom Values</a></li> <li><a href="standardizer_remove-attached-data.md">Remove Attached Data</a></li> <li><a href="standardizer_remove-explicit-hydrogens.md">Remove Explicit Hydrogens</a></li> <li><a href="standardizer_remove-fragment.md">Remove Fragment</a></li> <li><a href="standardizer_remove-r-group-definitions.md">Remove R-group Definitions</a></li> <li><a href="standardizer_remove-stereo-care-box.md">Remove Stereo Care Box</a></li> <li><a href="standardizer_replace-atoms.md">Replace Atoms</a></li> <li><a href="standardizer_set-absolute-stereo.md">Set Absolute Stereo</a></li> <li><a href="standardizer_set-hydrogen-isotope-symbol.md">Set Hydrogen Isotope Symbol</a></li> <li><a href="standardizer_strip-salts.md">Strip Salts</a></li> <li><a href="standardizer_tautomerize.md">Tautomerize</a></li> <li><a href="standardizer_transform.md">Transform</a></li> <li><a href="standardizer_ungroup-s-groups.md">Ungroup S-groups</a></li> <li><a href="standardizer_unmap.md">Unmap</a></li> <li><a href="standardizer_wedge-clean.md">Wedge Clean</a></li> <li><a href="standardizer_remove.md">Remove</a></li> <li><a href="standardizer_standardizer-transform.md">Standardizer Transform</a></li> <li><a href="standardizer_custom-standardizer-actions.md">Custom Standardizer Actions</a></li> <li><a href="standardizer_remove-solvents.md">Remove Solvents</a></li> </ul></li> <li><a href="standardizer_creating-a-configuration-standardizer.md">Creating a Configuration Standardizer</a></li> <li><a href="standardizer_interfaces-standardizer.md">Interfaces Standardizer</a> <ul> <li><a href="standardizer_application.md">Standardizer Application</a> <ul> <li><a href="standardizer_setting-up-profiles.md">Setting up Profiles</a></li> </ul></li> <li><a href="standardizer_editor.md">Standardizer Editor</a></li> <li><a href="standardizer_command-line-application.md">Standardizer Command-line Application</a></li> <li><a href="standardizer_jchem-base.md">Standardizer JChem Base</a></li> <li><a href="standardizer_jchem-for-excel.md">Standardizer JChem for Excel</a></li> <li><a href="standardizer_instant-jchem.md">Standardizer Instant JChem</a></li> <li><a href="standardizer_jchem-cartridge.md">Standardizer JChem Cartridge</a></li> <li><a href="standardizer_knime.md">Standardizer KNIME</a></li> <li><a href="standardizer_pipeline-pilot.md">Standardizer Pipeline Pilot</a></li> </ul></li> <li><a href="standardizer_file-formats.md">Standardizer File Formats</a></li> </ul></li> </ul></li> <li><a href="standardizer_developer-guide.md">Standardizer Developer's Guide</a></li> <li><a href="standardizer_installation-and-system-requirements.md">Standardizer Installation and System Requirements</a></li> <li><a href="standardizer_licensing.md">Standardizer Licensing</a></li> <li><a href="standardizer_getting-help-and-support.md">Standardizer Getting Help and Support</a></li> <li><a href="standardizer_history-of-changes.md">Standardizer History of Changes</a></li> </ul></li> <li><a href="structure-checker_index.md">Structure Checker</a> <ul> <li><a href="structure-checker_user-guide.md">Structure Checker User's Guide</a> <ul> <li><a href="structure-checker_introduction.md">Introduction</a> <ul> <li><a href="structure-checker_in-a-nutshell.md">Structure Checker in a Nutshell</a></li> </ul></li> <li><a href="structure-checker_getting-started.md">Structure Checker Getting Started</a></li> <li><a href="structure-checker_concepts.md">Structure Checker Concepts</a> <ul> <li><a href="structure-checker_checkers.md">Checkers</a></li> <li><a href="structure-checker_fixers.md">Fixers</a></li> <li><a href="structure-checker_structure-checking-of-molecules.md">Structure Checking of Molecules</a></li> </ul></li> <li><a href="structure-checker_working-with-structure-checker.md">Working with Structure Checker</a> <ul> <li><a href="structure-checker_checker-list.md">Checker List</a> <ul> <li><a href="structure-checker_abbreviated-group-strch.md">Abbreviated Group</a></li> <li><a href="structure-checker_absent-chiral-flag.md">Absent Chiral Flag</a></li> <li><a href="structure-checker_absolute-stereo-configuration.md">Absolute Stereo Configuration</a></li> <li><a href="structure-checker_alias.md">Alias</a></li> <li><a href="structure-checker_aromaticity-error.md">Aromaticity Error</a></li> <li><a href="structure-checker_atom-map.md">Atom Map</a></li> <li><a href="structure-checker_atom-query-property.md">Atom Query Property</a></li> <li><a href="structure-checker_atom-value.md">Atom Value</a></li> <li><a href="structure-checker_atropisomer.md">Atropisomer</a></li> <li><a href="structure-checker_attached-data-strch.md">Attached Data</a></li> <li><a href="structure-checker_bond-angle.md">Bond Angle</a></li> <li><a href="structure-checker_bond-length.md">Bond Length</a></li> <li><a href="structure-checker_bond-topology.md">Bond Topology</a></li> <li><a href="structure-checker_brackets.md">Brackets</a></li> <li><a href="structure-checker_chiral-flag.md">Chiral Flag</a></li> <li><a href="structure-checker_chiral-flag-error.md">Chiral Flag Error</a></li> <li><a href="structure-checker_circular-r-group-reference.md">Circular R-group Reference</a></li> <li><a href="structure-checker_coordination-system-error.md">Coordination System Error</a></li> <li><a href="structure-checker_covalent-counterion.md">Covalent Counterion</a></li> <li><a href="structure-checker_crossed-double-bond.md">Crossed Double Bond</a></li> <li><a href="structure-checker_custom-checkers-and-fixers.md">Custom Checkers and Fixers</a></li> <li><a href="structure-checker_double-bond-stereo-error.md">Double Bond Stereo Error</a></li> <li><a href="structure-checker_ez-double-bond.md">EZ Double Bond</a></li> <li><a href="structure-checker_empty-structure.md">Empty Structure</a></li> <li><a href="structure-checker_explicit-hydrogen.md">Explicit Hydrogen</a></li> <li><a href="structure-checker_explicit-lone-pairs.md">Explicit Lone Pairs</a></li> <li><a href="structure-checker_incorrect-tetrahedral-stereo.md">Incorrect Tetrahedral Stereo</a></li> <li><a href="structure-checker_isotope.md">Isotope</a></li> <li><a href="structure-checker_metallocene-error.md">Metallocene Error</a></li> <li><a href="structure-checker_missing-atom-map.md">Missing Atom Map</a></li> <li><a href="structure-checker_missing-r-group-reference.md">Missing R-group Reference</a></li> <li><a href="structure-checker_molecule-charge.md">Molecule Charge</a></li> <li><a href="structure-checker_multicenter.md">Multicenter</a></li> <li><a href="structure-checker_multicomponent.md">Multicomponent</a></li> <li><a href="structure-checker_multiple-stereocenter.md">Multiple Stereocenter</a></li> <li><a href="structure-checker_non-standard-wedge-scheme.md">Non-standard Wedge Scheme</a></li> <li><a href="structure-checker_non-stereo-wedge-bond.md">Non-stereo Wedge Bond</a></li> <li><a href="structure-checker_ocr-error.md">OCR Error</a></li> <li><a href="structure-checker_overlapping-atoms.md">Overlapping Atoms</a></li> <li><a href="structure-checker_overlapping-bonds.md">Overlapping Bonds</a></li> <li><a href="structure-checker_pseudo-atom.md">Pseudo Atom</a></li> <li><a href="structure-checker_query-atom.md">Query Atom</a></li> <li><a href="structure-checker_query-bond.md">Query Bond</a></li> <li><a href="structure-checker_racemate.md">Racemate</a></li> <li><a href="structure-checker_radical.md">Radical</a></li> <li><a href="structure-checker_rare-element.md">Rare Element</a></li> <li><a href="structure-checker_r-atom.md">R-atom</a></li> <li><a href="structure-checker_reacting-center-bond-mark.md">Reacting Center Bond Mark</a></li> <li><a href="structure-checker_reaction-map-error.md">Reaction Map Error</a></li> <li><a href="structure-checker_relative-stereo.md">Relative Stereo</a></li> <li><a href="structure-checker_r-group-attachment-error.md">R-group Attachment Error</a></li> <li><a href="structure-checker_r-group-bridge-error.md">R-group Bridge Error</a></li> <li><a href="structure-checker_r-group-reference-error.md">R-group Reference Error</a></li> <li><a href="structure-checker_ring-strain-error.md">Ring Strain Error</a></li> <li><a href="structure-checker_solvent.md">Solvent</a></li> <li><a href="structure-checker_star-atom.md">Star Atom</a></li> <li><a href="structure-checker_stereo-care-box.md">Stereo Care Box</a></li> <li><a href="structure-checker_stereo-inversion-retention-mark.md">Stereo Inversion Retention Mark</a></li> <li><a href="structure-checker_straight-double-bond.md">Straight Double Bond</a></li> <li><a href="structure-checker_substructure.md">Substructure</a></li> <li><a href="structure-checker_three-dimension-3d.md">Three Dimension 3D</a></li> <li><a href="structure-checker_unbalanced-reaction.md">Unbalanced Reaction</a></li> <li><a href="structure-checker_unused-r-group-reference.md">Unused R-group Reference</a></li> <li><a href="structure-checker_valence-error.md">Valence Error</a></li> <li><a href="structure-checker_valence-property.md">Valence Property</a></li> <li><a href="structure-checker_wedge-error.md">Wedge Error</a></li> <li><a href="structure-checker_wiggly-bond.md">Wiggly Bond</a></li> <li><a href="structure-checker_wiggly-double-bond.md">Wiggly Double Bond</a></li> </ul></li> <li><a href="structure-checker_creating-a-configuration-strch.md">Creating a Configuration Structure Checker</a></li> <li><a href="structure-checker_interfaces-strch.md">Interfaces of Structure Checker</a> <ul> <li><a href="structure-checker_marvinsketch-strch.md">Structure Checker in MarvinSketch</a></li> <li><a href="structure-checker_application.md">Structure Checker Application</a></li> <li><a href="structure-checker_editor.md">Structure Checker Editor</a></li> <li><a href="structure-checker_command-line-application.md">Structure Checker Command Line Application</a></li> <li><a href="structure-checker_jchem-cartridge-strch.md">JChem Cartridge and Structure Checker</a></li> </ul></li> </ul></li> </ul></li> <li><a href="structure-checker_developer-guide.md">Structure Checker Developer's Guide</a> <ul> <li><a href="structure-checker_introduction-to-structure-checker-api.md">Introduction to Structure Checker API</a></li> <li><a href="structure-checker_classes-interfaces-and-configuration.md">Classes, interfaces and configuration</a></li> <li><a href="structure-checker_implementing-a-new-structure-checker.md">Implementing a new Structure Checker</a></li> <li><a href="structure-checker_create-graphical-user-interface-for-checker-options.md">Create Graphical User Interface for Checker Options</a></li> <li><a href="structure-checker_implementing-fixers.md">Implementing Fixers</a></li> </ul></li> <li><a href="structure-checker_installation-and-system-requirements.md">Structure Checker Installation and System Requirements</a></li> <li><a href="structure-checker_licensing.md">Structure Checker Licensing</a></li> <li><a href="structure-checker_getting-help-and-support.md">Structure Checker Getting Help and Support</a></li> <li><a href="structure-checker_history-of-changes.md">Structure Checker History of Changes</a></li> </ul></li> <li><a href="structure-to-name_index.md">Structure to Name</a> <ul> <li><a href="structure-to-name_user-guide.md">Structure to Name User Guide</a></li> <li><a href="structure-to-name_developer-guide.md">Structure to Name Developer Guide</a></li> <li><a href="structure-to-name_format-options.md">Structure to Name Format Options</a></li> <li><a href="structure-to-name_licensing.md">Structure to Name Licensing</a></li> <li><a href="structure-to-name_getting-help-and-support.md">Structure to Name Getting Help and Support</a></li> <li><a href="structure-to-name_history-of-changes.md">Structure to Name History of Changes</a></li> </ul></li> </ul></li> <li><a href="menu_third-party-integration.md">Third-Party Integration</a> <ul> <li><a href="jchem-for-office_index.md">JChem for Office</a> <ul> <li><a href="jchem-for-office_administration.md">Administration Guide</a> <ul> <li><a href="jchem-for-office_installation-guide.md">Installation Guide</a> <ul> <li><a href="jchem-for-office_before-using.md">Before Using</a></li> <li><a href="jchem-for-office_installation.md">Installation</a> <ul> <li><a href="jchem-for-office_how-to-check-the-bit-version-of-ms-office.md">How to Check the Bit-version of MS Office</a> <ul> <li><a href="jchem-for-office_microsoft-office-bit-version.md">Microsoft Office 2013, 2016 and 2019</a></li> </ul></li> <li><a href="jchem-for-office_silent-installation.md">Silent Installation</a></li> </ul></li> <li><a href="jchem-for-office_licensing-of-jchem-for-office.md">Licensing of JChem for Office</a></li> <li><a href="jchem-for-office_logging-in-jchem-for-office.md">Logging in JChem for Office</a></li> </ul></li> <li><a href="jchem-for-office_uninstall-and-upgrade.md">Upgrade and Uninstall Guide</a></li> <li><a href="jchem-for-office_supported-versions.md">System Requirements</a></li> </ul></li> <li><a href="jchem-for-office_user-guide-general.md">User Guide</a> <ul> <li><a href="jchem-for-office_jchem-for-excel-user-guide.md">JChem for Excel User's Guide</a> <ul> <li><a href="jchem-for-office_jchem-for-excel-ribbon.md">JChem for Excel Ribbon</a> <ul> <li><a href="jchem-for-office_standard-menu.md">Standard Menu</a></li> <li><a href="jchem-for-office_advanced-menu.md">Advanced Menu</a></li> </ul></li> <li><a href="jchem-for-office_working-with-structures-in-excel.md">Working with Structures in Excel</a> <ul> <li><a href="jchem-for-office_add-a-structure-to-a-cell.md">Add a Structure to a Cell</a></li> <li><a href="jchem-for-office_edit-a-structure-in-a-cell.md">Edit a Structure in a Cell</a></li> <li><a href="jchem-for-office_edit-structures-in-the-task-pane.md">Edit Structures in the Task Pane</a></li> <li><a href="jchem-for-office_resize-structures.md">Resize Structures</a></li> <li><a href="jchem-for-office_structures-in-merged-cells.md">Structures in Merged Cells</a></li> <li><a href="jchem-for-office_show-and-hide-structures.md">Show and Hide Structures</a></li> <li><a href="jchem-for-office_show-and-hide-structures-and-structure-ids.md">Show and Hide Structures and Structure IDs</a></li> <li><a href="jchem-for-office_insert-single-structures.md">Insert Single Structures</a></li> <li><a href="jchem-for-office_open-structure-files.md">Open Structure Files</a></li> <li><a href="jchem-for-office_delete-structures-from-a-selected-range.md">Delete Structures from a Selected Range</a></li> <li><a href="jchem-for-office_save-single-structure-to-a-file.md">Save Single Structure to a File</a></li> <li><a href="jchem-for-office_print-structures.md">Print Structures</a></li> <li><a href="jchem-for-office_copy-and-paste-with-jchem-for-excel.md">Copy and Paste with JChem for Excel</a> <ul> <li><a href="jchem-for-office_inside-excel.md">Inside Excel</a> <ul> <li><a href="jchem-for-office_copy-structures-with-or-without-data.md">Copy Structures with or without Data</a></li> <li><a href="jchem-for-office_exclude-hidden-rows.md">Exclude Hidden Rows</a></li> </ul></li> <li><a href="jchem-for-office_to-external-applications-from-jchem-for-excel.md">To External Applications from JChem for Excel</a> <ul> <li><a href="jchem-for-office_copy-and-paste-with-ids.md">Copy and Paste with IDs</a></li> <li><a href="jchem-for-office_to-external-structure-editors.md">To External Structure Editors</a></li> <li><a href="jchem-for-office_copy-and-paste-single-structures-with-keyboard-shortcuts-in-jchem-for-excel.md">Copy and Paste Single Structures with Keyboard Shortcuts in JChem for Excel</a></li> </ul></li> <li><a href="jchem-for-office_from-external-applications-to-jchem-for-excel.md">From External Applications to JChem for Excel</a> <ul> <li><a href="jchem-for-office_from-external-structure-editors-to-jchem-for-excel.md">From External Structure Editors to JChem for Excel</a></li> <li><a href="jchem-for-office_from-instant-jchem-to-jchem-for-excel.md">From Instant JChem to JChem for Excel</a></li> </ul></li> </ul></li> <li><a href="jchem-for-office_convert-from-structures.md">Convert from Structures</a> <ul> <li><a href="jchem-for-office_convert-structures-to-images.md">Convert Structures to Images</a></li> <li><a href="jchem-for-office_convert-structures-to-text.md">Convert Structures to Text</a></li> </ul></li> <li><a href="jchem-for-office_convert-to-structures.md">Convert to Structures</a> <ul> <li><a href="jchem-for-office_convert-images-to-structures.md">Convert Images to Structures</a></li> <li><a href="jchem-for-office_convert-text-to-structures.md">Convert Text to Structures</a></li> </ul></li> <li><a href="jchem-for-office_convert-isis-chemdraw-accord-and-insight-for-excel-files-to-jchem-for-excel-files.md">Convert ISIS, ChemDraw, Accord, and Insight for Excel Files to JChem for Excel Files</a> <ul> <li><a href="jchem-for-office_jchem-for-excel-file-converter-action.md">JChem for Excel File Converter Action</a></li> <li><a href="jchem-for-office_jchem-for-excel-file-converter-context-menu-item.md">JChem for Excel File Converter Context Menu Item</a></li> <li><a href="jchem-for-office_jchem-for-excel-file-converter-tool.md">JChem for Excel File Converter Tool</a></li> </ul></li> <li><a href="jchem-for-office_calculations-with-third-party-services.md">Calculations with Third-Party Services</a></li> <li><a href="jchem-for-office_specify-external-image-and-name-services.md">Specify External Image and Name Services</a></li> </ul></li> <li><a href="jchem-for-office_importing-from-databases-in-jchem-for-excel.md">Importing from Databases in JChem for Excel</a> <ul> <li><a href="jchem-for-office_manage-connections.md">Manage Connections</a> <ul> <li><a href="jchem-for-office_add-an-oracle-connection-in-jchem-for-excel.md">Add an Oracle Connection in JChem for Excel</a></li> <li><a href="jchem-for-office_add-a-mysql-connection-in-jchem-for-excel.md">Add a MySQL Connection in JChem for Excel</a></li> <li><a href="jchem-for-office_add-an-mssql-connection-in-jchem-for-excel.md">Add an MSSQL Connection in JChem for Excel</a></li> <li><a href="jchem-for-office_add-a-postgresql-connection-in-jchem-for-excel.md">Add a PostgreSQL Connection in JChem for Excel</a></li> <li><a href="jchem-for-office_add-a-jchem-web-services-connection-in-jchem-for-excel.md">Add a JChem Web Services Connection in JChem for Excel</a></li> <li><a href="jchem-for-office_favorite-entities-in-jchem-for-excel.md">Favorite Entities in JChem for Excel</a></li> <li><a href="jchem-for-office_edit-and-delete-connections-in-jchem-for-excel.md">Edit and Delete Connections in JChem for Excel</a></li> </ul></li> <li><a href="jchem-for-office_import-from-database-in-jchem-for-excel.md">Import from Database in JChem for Excel</a> <ul> <li><a href="jchem-for-office_import-from-database-database-tab.md">Import from Database-Database Tab</a></li> <li><a href="jchem-for-office_import-from-database-query-tab.md">Import from Database-Query Tab</a></li> <li><a href="jchem-for-office_import-from-database-columns-tab.md">Import from Database-Columns Tab</a></li> <li><a href="jchem-for-office_import-from-database-rows-tab.md">Import from Database-Rows Tab</a></li> <li><a href="jchem-for-office_import-from-database-progress-tab.md">Import from Database-Progress Tab</a></li> </ul></li> <li><a href="jchem-for-office_import-from-ijc-database-in-jchem-for-excel.md">Import from IJC Database in JChem for Excel</a> <ul> <li><a href="jchem-for-office_import-from-ijc-database-source-tab.md">Import from IJC Database-Source Tab</a></li> <li><a href="jchem-for-office_import-from-ijc-database-columns-tab.md">Import from IJC Database-Columns Tab</a></li> <li><a href="jchem-for-office_import-from-ijc-database-progress-tab.md">Import from IJC Database-Progress Tab</a></li> </ul></li> <li><a href="jchem-for-office_import-from-database-by-ids.md">Import from Database by IDs</a></li> </ul></li> <li><a href="jchem-for-office_resolve-id.md">Resolve ID</a> <ul> <li><a href="jchem-for-office_resolve-ids-into-structures.md">Resolve IDs into Structures</a></li> <li><a href="jchem-for-office_resolve-compreg-ids-into-structures.md">Resolve CompReg IDs into Structures</a></li> </ul></li> <li><a href="jchem-for-office_import-from-file.md">Import from File</a> <ul> <li><a href="jchem-for-office_import-file.md">Import File</a> <ul> <li><a href="jchem-for-office_import-file-file-tab.md">Import File-File Tab</a></li> <li><a href="jchem-for-office_import-file-columns-tab.md">Import File-Columns Tab</a></li> <li><a href="jchem-for-office_import-file-progress-tab.md">Import File-Progress Tab</a></li> </ul></li> <li><a href="jchem-for-office_import-from-file-by-ids.md">Import from File by IDs</a></li> <li><a href="jchem-for-office_import-with-document-to-structure-in-jchem-for-excel.md">Import with Document to Structure in JChem for Excel</a></li> </ul></li> <li><a href="jchem-for-office_export-to-file.md">Export to File</a></li> <li><a href="jchem-for-office_share-excel-files.md">Share Excel Files</a> <ul> <li><a href="jchem-for-office_co-authoring.md">Co-authoring</a></li> <li><a href="jchem-for-office_save-to-share.md">Save to Share</a></li> </ul></li> <li><a href="jchem-for-office_r-group-decomposition-in-jchem-for-excel.md">R-group Decomposition in JChem for Excel</a> <ul> <li><a href="jchem-for-office_r-group-decomposition-select-query-and-target-tab.md">R-group Decomposition-Select Query and Target Tab</a></li> <li><a href="jchem-for-office_r-group-decomposition-options-tab.md">R-group Decomposition-Options Tab</a></li> <li><a href="jchem-for-office_r-group-decomposition-run-tab.md">R-group Decomposition-Run Tab</a></li> </ul></li> <li><a href="jchem-for-office_sar-table-generation.md">SAR Table Generation</a></li> <li><a href="jchem-for-office_structure-filter.md">Structure Filter</a> <ul> <li><a href="jchem-for-office_filtering-options.md">Filtering Options</a></li> <li><a href="jchem-for-office_work-with-filter-results.md">Work with Filter Results</a></li> <li><a href="jchem-for-office_clone-results-to-a-new-sheet.md">Clone Results to a New Sheet</a></li> </ul></li> <li><a href="jchem-for-office_options-in-jchem-for-excel.md">Options in JChem for Excel</a> <ul> <li><a href="jchem-for-office_general-options-in-jchem-for-excel.md">General Options in JChem for Excel</a></li> <li><a href="jchem-for-office_database-connection-options.md">Database Connection Options</a></li> <li><a href="jchem-for-office_formatting-options.md">Formatting Options</a></li> <li><a href="jchem-for-office_licensing-options-in-jchem-for-excel.md">Licensing Options in JChem for Excel</a></li> <li><a href="jchem-for-office_file-import-options-in-jchem-for-excel.md">File Import Options in JChem for Excel</a></li> <li><a href="jchem-for-office_ijc-import-options-in-jchem-for-excel.md">IJC Import Options in JChem for Excel</a></li> <li><a href="jchem-for-office_file-export-options-in-jchem-for-excel.md">File Export Options in JChem for Excel</a></li> <li><a href="jchem-for-office_printing-options-in-jchem-for-excel.md">Printing Options in JChem for Excel</a></li> <li><a href="jchem-for-office_structure-sheet-options.md">Structure Sheet Options</a></li> <li><a href="jchem-for-office_image-conversion-options.md">Image Conversion Options</a></li> <li><a href="jchem-for-office_structure-display-options-in-jchem-for-excel.md">Structure Display Options in JChem for Excel</a></li> <li><a href="jchem-for-office_structure-editor-options-in-jchem-for-excel.md">Structure Editor Options in JChem for Excel</a></li> <li><a href="jchem-for-office_event-handling-options-in-jchem-for-excel.md">Event Handling Options in JChem for Excel</a></li> <li><a href="jchem-for-office_actions.md">Actions</a></li> <li><a href="jchem-for-office_functions-in-jchem-for-excel.md">Functions in JChem for Excel</a></li> </ul></li> <li><a href="jchem-for-office_custom-chemical-functions-in-jchem-for-excel.md">Custom Chemical Functions in JChem for Excel</a> <ul> <li><a href="jchem-for-office_use-custom-chemical-functions.md">Use Custom Chemical Functions</a></li> <li><a href="jchem-for-office_functions-reference.md">Functions Reference</a> <ul> <li><a href="jchem-for-office_normal.md">Normal</a> <ul> <li><a href="jchem-for-office_charge-in-jchem-for-excel.md">Charge in JChem for Excel</a></li> <li><a href="jchem-for-office_chemical-terms-in-jchem-for-excel.md">Chemical Terms in JChem for Excel</a></li> <li><a href="jchem-for-office_dissimilarity.md">Dissimilarity</a></li> <li><a href="jchem-for-office_drug-discovery-filtering-in-jchem-for-excel.md">Drug Discovery Filtering in JChem for Excel</a></li> <li><a href="jchem-for-office_elemental-analysis-in-jchem-for-excel.md">Elemental Analysis in JChem for Excel</a></li> <li><a href="jchem-for-office_geometry-in-jchem-for-excel.md">Geometry in JChem for Excel</a></li> <li><a href="jchem-for-office_hydrogen-bond-donor-acceptor-in-jchem-for-excel.md">Hydrogen Bond Donor-Acceptor in JChem for Excel</a></li> <li><a href="jchem-for-office_isomers-in-jchem-for-excel.md">Isomers in JChem for Excel</a></li> <li><a href="jchem-for-office_naming.md">Naming</a></li> <li><a href="jchem-for-office_protonation-and-partitioning-in-jchem-for-excel.md">Protonation and Partitioning in JChem for Excel</a></li> <li><a href="jchem-for-office_solubility.md">Solubility</a></li> <li><a href="jchem-for-office_tautomers-in-jchem-for-excel.md">Tautomers in JChem for Excel</a></li> <li><a href="jchem-for-office_topology-analysis-in-jchem-for-excel.md">Topology Analysis in JChem for Excel</a> <ul> <li><a href="jchem-for-office_ring-based.md">Ring-Based</a></li> <li><a href="jchem-for-office_path-based.md">Path-Based</a></li> <li><a href="jchem-for-office_distance-based.md">Distance-Based</a></li> <li><a href="jchem-for-office_refractivity.md">Refractivity</a></li> </ul></li> </ul></li> <li><a href="jchem-for-office_structure-in-jchem-for-excel.md">Structure in JChem for Excel</a> <ul> <li><a href="jchem-for-office_r-group-decomposition-functions.md">R-group Decomposition Functions</a></li> <li><a href="jchem-for-office_reactor-as-jchem-for-excel-functions.md">Reactor as JChem for Excel Functions</a></li> <li><a href="jchem-for-office_markush-enumeration-in-jchem-for-excel.md">Markush Enumeration in JChem for Excel</a></li> <li><a href="jchem-for-office_reactions-in-jchem-for-excel.md">Reactions in JChem for Excel</a></li> <li><a href="jchem-for-office_2d-and-3d-clean.md">2D and 3D Clean</a></li> <li><a href="jchem-for-office_mcs-structure.md">MCS Structure</a></li> <li><a href="jchem-for-office_structural-framework.md">Structural Framework</a></li> <li><a href="jchem-for-office_structure-checker-in-jchem-for-excel.md">Structure Checker in JChem for Excel</a></li> <li><a href="jchem-for-office_standardizer-in-jchem-for-excel.md">Standardizer in JChem for Excel</a></li> <li><a href="jchem-for-office_jcstructure.md">JCStructure</a></li> <li><a href="jchem-for-office_jcidsysstructure.md">JCIDSYSStructure</a></li> </ul></li> <li><a href="jchem-for-office_image.md">Image</a></li> </ul></li> </ul></li> <li><a href="jchem-for-office_user-interface-customization-in-jchem-for-excel.md">User Interface Customization in JChem for Excel</a> <ul> <li><a href="jchem-for-office_customizing-the-ribbon.md">Customizing the Ribbon</a></li> <li><a href="jchem-for-office_customizing-the-context-menu.md">Customizing the Context Menu</a></li> <li><a href="jchem-for-office_actions-reference.md">Actions Reference</a> <ul> <li><a href="jchem-for-office_conversions.md">Conversions</a></li> <li><a href="jchem-for-office_copy-paste.md">Copy-Paste</a></li> <li><a href="jchem-for-office_file-format-conversion.md">File Format Conversion</a></li> <li><a href="jchem-for-office_file-import-and-export.md">File Import and Export</a></li> <li><a href="jchem-for-office_structure-transformation.md">Structure Transformation</a></li> </ul></li> </ul></li> <li><a href="jchem-for-office_checking-directx-information.md">Checking DirectX Information</a></li> </ul></li> <li><a href="jchem-for-office_user-guide.md">JChem for Office User's Guide</a> <ul> <li><a href="jchem-for-office_jchem-ribbon.md">JChem Ribbon</a> <ul> <li><a href="jchem-for-office_customizing-the-ribbon-of-jchem-for-office.md">Customizing the Ribbon of JChem for Office</a></li> </ul></li> <li><a href="jchem-for-office_working-with-structures.md">Working with Structures</a> <ul> <li><a href="jchem-for-office_add-a-structure.md">Add a Structure</a></li> <li><a href="jchem-for-office_edit-a-structure.md">Edit a Structure</a></li> <li><a href="jchem-for-office_redirecting-other-vendors-ole-objects.md">Redirecting Other Vendors' OLE Objects</a></li> <li><a href="jchem-for-office_open-structure-files-in-jchem-for-office.md">Open Structure Files in JChem for Office</a></li> <li><a href="jchem-for-office_copy-and-paste.md">Copy and Paste</a> <ul> <li><a href="jchem-for-office_inside-ms-office-applications.md">Inside MS Office Applications</a> <ul> <li><a href="jchem-for-office_copy-from-jchem-for-excel.md">Copy from JChem for Excel</a> <ul> <li><a href="jchem-for-office_copy-and-paste-single-structures-with-keyboard-shortcuts.md">Copy and Paste Single Structures with Keyboard Shortcuts</a></li> <li><a href="jchem-for-office_copy-and-paste-tables-from-excel.md">Copy and Paste Tables from Excel</a></li> </ul></li> </ul></li> <li><a href="jchem-for-office_to-external-applications.md">To External Applications</a> <ul> <li><a href="jchem-for-office_copy-and-paste-single-structures.md">Copy and Paste Single Structures</a></li> </ul></li> <li><a href="jchem-for-office_from-external-applications.md">From External Applications</a> <ul> <li><a href="jchem-for-office_from-instant-jchem-to-jchem-for-office.md">From Instant JChem to JChem for Office</a></li> <li><a href="jchem-for-office_from-external-structure-editors.md">From External Structure Editors</a> <ul> <li><a href="jchem-for-office_convert-to-smiles-from-structure.md">Convert to SMILES from Structure</a></li> <li><a href="jchem-for-office_convert-from-smiles-to-structure.md">Convert from SMILES to Structure</a></li> <li><a href="jchem-for-office_convert-from-text-to-structure.md">Convert from Text to Structure</a></li> </ul></li> </ul></li> </ul></li> </ul></li> <li><a href="jchem-for-office_importing-from-databases-in-jchem-for-office.md">Importing from Databases in JChem for Office</a> <ul> <li><a href="jchem-for-office_manage-connections-in-jchem-for-office.md">Manage Connections in JChem for Office</a> <ul> <li><a href="jchem-for-office_add-an-oracle-connection-in-jchem-for-office.md">Add an Oracle Connection in JChem for Office</a></li> <li><a href="jchem-for-office_add-a-mysql-connection-in-jchem-for-office.md">Add a MySQL Connection in JChem for Office</a></li> <li><a href="jchem-for-office_add-an-mssql-connection-in-jchem-for-office.md">Add an MSSQL Connection in JChem for Office</a></li> <li><a href="jchem-for-office_add-a-postgresql-connection-in-jchem-for-office.md">Add a PostgreSQL Connection in JChem for Office</a></li> <li><a href="jchem-for-office_add-a-jchem-web-services-connection-in-jchem-for-office.md">Add a JChem Web Services Connection in JChem for Office</a></li> <li><a href="jchem-for-office_favorite-entities-in-jchem-for-office.md">Favorite Entities in JChem for Office</a></li> <li><a href="jchem-for-office_edit-and-delete-connections-in-jchem-for-office.md">Edit and Delete Connections in JChem for Office</a></li> </ul></li> <li><a href="jchem-for-office_import-from-database-in-jchem-for-office.md">Import from Database in JChem for Office</a> <ul> <li><a href="jchem-for-office_import-from-database-in-jchem-for-office-database-tab.md">Import from Database in JChem for Office-Database Tab</a></li> <li><a href="jchem-for-office_import-from-database-in-jchem-for-office-query-tab.md">Import from Database in JChem for Office-Query Tab</a></li> <li><a href="jchem-for-office_import-from-database-in-jchem-for-office-columns-tab.md">Import from Database in JChem for Office-Columns Tab</a></li> <li><a href="jchem-for-office_import-from-database-in-jchem-for-office-rows-tab.md">Import from Database in JChem for Office-Rows Tab</a></li> <li><a href="jchem-for-office_import-from-database-in-jchem-for-office-progress-tab.md">Import from Database in JChem for Office-Progress Tab</a></li> </ul></li> <li><a href="jchem-for-office_import-from-ijc-database.md">Import from IJC Database</a> <ul> <li><a href="jchem-for-office_import-from-ijc-database-in-jchem-for-office-source-tab.md">Import from IJC Database in JChem for Office-Source Tab</a></li> <li><a href="jchem-for-office_import-from-ijc-database-in-jchem-for-office-columns-tab.md">Import from IJC Database in JChem for Office-Columns Tab</a></li> <li><a href="jchem-for-office_import-from-ijc-datebase-in-jchem-for-office-rows-tab.md">Import from IJC Datebase in JChem for Office-Rows Tab</a></li> <li><a href="jchem-for-office_import-from-ijc-database-in-jchem-for-office-progress-tab.md">Import from IJC Database in Jchem for Office-Progress Tab</a></li> </ul></li> </ul></li> <li><a href="jchem-for-office_import-from-file-in-jchem-for-office.md">Import from File in Jchem for Office</a> <ul> <li><a href="jchem-for-office_import-file-in-jchem-for-office.md">Import File in JChem for Office</a> <ul> <li><a href="jchem-for-office_import-file-in-jchem-for-office-file-tab.md">Import File in JChem for Office-File Tab</a></li> <li><a href="jchem-for-office_import-file-in-jchem-for-office-columns-tab.md">Import File in Jchem for Office-Columns Tab</a></li> <li><a href="jchem-for-office_import-file-in-jchem-for-office-rows-tab.md">Import File in Jchem for Office-Rows Tab</a></li> <li><a href="jchem-for-office_import-file-in-jchem-for-office-progress-tab.md">Import File in JChem for Office-Progress Tab</a></li> </ul></li> <li><a href="jchem-for-office_import-with-document-to-structure.md">Import with Document to Structure</a></li> </ul></li> <li><a href="jchem-for-office_options-in-jchem-for-office.md">Options in JChem for Office</a> <ul> <li><a href="jchem-for-office_general-options-in-jchem-for-office.md">General Options in JChem for Office</a></li> <li><a href="jchem-for-office_image-formatting.md">Image Formatting</a></li> <li><a href="jchem-for-office_structure-display-in-jchem-for-office.md">Structure Display in JChem for Office</a></li> <li><a href="jchem-for-office_structure-editor-in-jchem-for-office.md">Structure Editor in JChem for Office</a></li> <li><a href="jchem-for-office_calculations-in-jchem-for-office.md">Calculations in JChem for Office</a></li> <li><a href="jchem-for-office_file-import-in-jchem-for-office.md">File Import in JChem for Office</a></li> <li><a href="jchem-for-office_ijc-import.md">IJC Import</a></li> <li><a href="jchem-for-office_database-import-options.md">Database Import Options</a></li> <li><a href="jchem-for-office_data-mapping-limitations-options.md">Data Mapping Limitations Options</a></li> <li><a href="jchem-for-office_event-handling.md">Event Handling</a></li> </ul></li> <li><a href="jchem-for-office_properties-in-jchem-for-office.md">Properties in JChem for Office</a> <ul> <li><a href="jchem-for-office_add-properties-to-a-document.md">Add Properties to a Document</a></li> <li><a href="jchem-for-office_reference.md">Reference</a> <ul> <li><a href="jchem-for-office_charge-in-jchem-for-office.md">Charge in JChem for Office</a></li> <li><a href="jchem-for-office_drug-discovery-filtering.md">Drug Discovery Filtering</a></li> <li><a href="jchem-for-office_elemental-analysis.md">Elemental Analysis</a></li> <li><a href="jchem-for-office_geometry-in-jchem-for-office.md">Geometry in JChem for Office</a></li> <li><a href="jchem-for-office_hydrogen-bond-donor-acceptor.md">Hydrogen Bond Donor-Acceptor</a></li> <li><a href="jchem-for-office_isomers-in-jchem-for-office.md">Isomers in JChem for Office</a></li> <li><a href="jchem-for-office_iupac-naming.md">IUPAC Naming</a></li> <li><a href="jchem-for-office_markush-enumeration-in-jchem-for-office.md">Markush Enumeration in JChem for Office</a></li> <li><a href="jchem-for-office_protonation-and-partitioning.md">Protonation and Partitioning</a></li> <li><a href="jchem-for-office_structure.md">Structure</a></li> <li><a href="jchem-for-office_tautomers-in-jchem-for-office.md">Tautomers in JChem for Office</a></li> <li><a href="jchem-for-office_topology-analysis.md">Topology Analysis</a></li> </ul></li> </ul></li> <li><a href="jchem-for-office_switching-jchem-for-office-to-lite-mode.md">Switching JChem for Office to Lite Mode</a></li> <li><a href="jchem-for-office_user-interface-customization-in-jchem-for-office.md">User Interface Customization in JChem for Office</a></li> </ul></li> <li><a href="jchem-for-office_lite-user-guide.md">JChem for Office Lite User's Guide</a> <ul> <li><a href="jchem-for-office_copying-pasting-and-editing-structures-in-jchem-for-office-lite.md">Copying, Pasting, and Editing Structures in JChem 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href="chemical-terms_knime.md">Chemical Terms - KNIME</a></li> <li><a href="chemical-terms_pipeline-pilot.md">Chemical Terms - Pipeline Pilot</a></li> </ul></li> <li><a href="chemical-terms_the-chemical-terms-language.md">The Chemical Terms Language</a> <ul> <li><a href="chemical-terms_language-elements.md">Language Elements</a></li> <li><a href="chemical-terms_expression-syntax.md">Expression Syntax</a></li> <li><a href="chemical-terms_predefined-functional-groups-and-named-molecule-groups.md">Predefined Functional Groups and Named Molecule Groups</a></li> <li><a href="chemical-terms_initial-scripts.md">Initial Scripts</a></li> <li><a href="chemical-terms_input-contexts.md">Input Contexts</a></li> <li><a href="chemical-terms_configuration.md">Chemical Terms Configuration</a></li> <li><a href="chemical-terms_examples.md">Examples</a> <ul> <li><a href="chemical-terms_evaluator-and-jchem-cartridge-examples.md">Evaluator and JChem Cartridge Examples</a></li> <li><a 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href="formats_marvin-documents-mrv.md">Marvin Documents - MRV</a> <ul> <li><a href="formats_mrv-export-options.md">MRV Export Options</a></li> <li><a href="formats_schema-and-validation.md">Schema and Validation</a></li> </ul></li> <li><a href="formats_marvin-documents-cxon.md">Marvin Documents - CXON</a></li> <li><a href="formats_isisdraw-sketch-file-skc.md">ISISDraw sketch file - SKC</a> <ul> <li><a href="formats_features-imported-from-skc-files.md">Features imported from SKC files</a></li> <li><a href="formats_features-exported-to-skc-format.md">Features exported to SKC format</a></li> </ul></li> <li><a href="formats_chemdraw-sketch-file-cdx-cdxml.md">ChemDraw sketch file - CDX, CDXML</a> <ul> <li><a href="formats_features-imported-from-cdx-and-cdxml-files.md">Features imported from CDX and CDXML files</a></li> <li><a href="formats_features-exported-to-cdx.md">Features exported to CDX</a></li> </ul></li> </ul></li> <li><a href="formats_graphics-formats.md">Graphics Formats</a> <ul> <li><a href="formats_image-export-in-marvin.md">Image Export in Marvin</a> <ul> <li><a href="formats_jpeg.md">JPEG</a></li> <li><a href="formats_bmp.md">BMP</a></li> <li><a href="formats_png.md">PNG</a></li> <li><a href="formats_emf.md">EMF</a></li> <li><a href="formats_pdf.md">PDF</a></li> <li><a href="formats_svg.md">SVG</a></li> <li><a href="formats_tiff.md">TIFF</a></li> <li><a href="formats_eps.md">EPS</a></li> </ul></li> <li><a href="formats_export-to-pov-ray.md">Export to POV-Ray</a></li> <li><a href="formats_image-import-in-marvin.md">Image Import in Marvin</a></li> </ul></li> <li><a href="formats_molecule-file-conversion-with-molconverter.md">Molecule file conversion with Molconverter</a></li> <li><a href="formats_molecule-formats.md">Molecule Formats</a> <ul> <li><a href="formats_cml.md">CML</a> <ul> <li><a href="formats_cml-export-options.md">CML Export Options</a></li> </ul></li> <li><a href="formats_mdl-mol-files.md">MDL MOL files</a> <ul> <li><a href="formats_mdl-molfiles-rgfiles-sdfiles-rxnfiles-rdfiles-formats.md">MDL MOLfiles, RGfiles, SDfiles, Rxnfiles, RDfiles formats</a></li> <li><a href="formats_chemaxon-specific-information-in-mdl-mol-files.md">Chemaxon specific information in MDL MOL files</a></li> <li><a href="formats_mol-file-compression.md">MOL file compression</a></li> <li><a href="formats_mdl-mol-import-and-export-options.md">MDL MOL Import and Export Options</a></li> <li><a href="formats_default-valence-of-metal-atoms.md">Default valence of metal atoms</a></li> </ul></li> <li><a href="formats_daylight-smiles-related-formats.md">Daylight SMILES related formats</a> <ul> <li><a href="formats_smiles.md">SMILES</a></li> <li><a href="formats_smarts.md">SMARTS</a></li> <li><a href="formats_smiles-and-smarts-import-and-export-options.md">SMILES and SMARTS import and export options</a></li> </ul></li> <li><a href="formats_chemaxon-smiles-extensions.md">Chemaxon SMILES extensions</a> <ul> <li><a href="formats_chemaxon-extended-smiles-and-smarts-cxsmiles-and-cxsmarts.md">Chemaxon Extended SMILES and SMARTS - CXSMILES and CXSMARTS</a></li> <li><a href="formats_cxsmiles-and-cxsmarts-import-and-export-options.md">CXSMILES and CXSMARTS import and export options</a></li> <li><a href="formats_chemaxon-smiles-abbreviated-group.md">Chemaxon SMILES Abbreviated Group</a></li> </ul></li> <li><a href="formats_iupac-inchi-inchikey-rinchi-and-rinchikey.md">IUPAC InChI, InChIKey, RInChI and RInChIKey</a> <ul> <li><a href="formats_inchi-and-inchikey-export-options.md">InChi and InChiKey export options</a></li> </ul></li> <li><a href="formats_name.md">Name</a></li> <li><a href="formats_sequences-peptide-dna-rna.md">Sequences - peptide, DNA, RNA</a> <ul> <li><a href="formats_peptide-import-and-export-options.md">Peptide import and export options</a></li> </ul></li> <li><a href="formats_fasta-file-format.md">FASTA file format</a> <ul> <li><a href="formats_fasta-import-options.md">FASTA import options</a></li> </ul></li> <li><a href="formats_protein-data-bank-pdb-file-format.md">Protein Data Bank (PDB) file format</a> <ul> <li><a href="formats_standard-pdb-residues.md">Standard PDB residues</a></li> <li><a href="formats_pdb-import-and-export-options.md">PDB import and export options</a></li> </ul></li> <li><a href="formats_tripos-sybyl-mol-and-mol2-formats.md">Tripos SYBYL MOL and MOL2 formats</a> <ul> <li><a href="formats_tripos-mol2-format.md">Tripos Mol2 format</a></li> <li><a href="formats_tripos-sybyl-mol-format.md">Tripos SYBYL MOL format</a></li> </ul></li> <li><a href="formats_xyz-format.md">XYZ format</a> <ul> <li><a href="formats_xyz-import-and-export-options.md">XYZ import and export options</a></li> </ul></li> <li><a href="formats_gaussian-related-file-formats.md">Gaussian related file formats</a> <ul> <li><a href="formats_gaussian-cube-format.md">Gaussian Cube format</a></li> <li><a href="formats_gaussian-cube-import-and-export-options.md">Gaussian Cube import and export options</a></li> <li><a href="formats_gaussian-input-output-format.md">Gaussian input-output format</a></li> </ul></li> <li><a href="formats_markush-darc-format-vmn.md">Markush DARC format - VMN</a> <ul> <li><a href="formats_vmn-peptide-import-option.md">VMN peptide import option</a></li> </ul></li> <li><a href="formats_csv.md">CSV</a></li> </ul></li> </ul></li> <li><a href="io_input-and-output-system.md">Input and Output System</a> <ul> <li><a href="io_supported-formats.md">Supported formats</a></li> <li><a href="io_mport.md">Input and Output System - Import</a></li> <li><a href="io_export.md">Input and Output System - Export</a></li> <li><a href="io_image-generation.md">Image generation</a></li> <li><a href="io_importing-and-exporting-molecule-properties.md">Importing and Exporting molecule properties</a></li> <li><a href="io_molecule-converter.md">Molecule converter</a></li> <li><a href="io_integrating-your-own-format.md">Integrating your own format</a></li> </ul></li> <li><a href="licensing_index.md">License Management</a> <ul> <li><a href="licensing_license-installation.md">License Installation</a> <ul> <li><a href="licensing_installing-to-desktops.md">Installing to Desktops</a></li> <li><a href="licensing_installing-to-servers.md">Installing to Servers</a></li> <li><a href="licensing_license-server-configuration.md">License Server Configuration</a></li> <li><a href="licensing_applets.md">Licensing Applets</a></li> <li><a href="licensing_via-java-web-start.md">Licensing via Java Web Start</a></li> <li><a href="licensing_setting-environment-variables.md">Setting environment variables</a></li> </ul></li> <li><a href="licensing_license-management-faq.md">License Management FAQ</a></li> <li><a href="licensing_about-chemaxon-licensing.md">About Chemaxon Licensing</a></li> <li><a href="licensing_prior-version-5-0.md">Licensing Prior Version 5.0</a></li> <li><a href="licensing_license-report.md">License Report</a></li> <li><a href="licensing_merging-licenses.md">Merging Licenses</a></li> </ul></li> <li><a href="lts-releases_index.md">Long Term Supported Releases - LTS</a> <ul> <li><a href="lts-releases_lts-release.md">LTS Release</a></li> <li><a href="lts-releases_lts-release-versions.md">LTS Release Versions</a></li> <li><a href="lts-releases_documentation-lts-release.md">Documentation - LTS release</a></li> </ul></li> <li><a href="general_notice-about-cas-registry-numbers-r.md">Notice about CAS Registry Numbers庐</a></li> <li><a href="general_public-repository.md">Public Repository</a></li> <li><a href="background_index.md">Scientific Background</a> <ul> <li><a href="background_aromatization.md">Aromatization</a> <ul> <li><a href="background_methods.md">Methods</a></li> <li><a href="background_differences-between-the-basic-and-general-aromatization-methods.md">Differences between the Basic and General aromatization methods</a></li> <li><a href="background_aromatization-of-query-structures.md">Aromatization of query structures</a></li> <li><a href="background_dearomatization.md">Dearomatization</a></li> </ul></li> <li><a href="background_stereochemistry.md">Stereochemistry</a> <ul> <li><a href="background_parity.md">Parity</a></li> <li><a href="background_tetrahedral-stereo.md">Tetrahedral Stereo</a></li> <li><a href="background_cis-trans-stereo.md">Cis-trans stereo</a></li> <li><a href="background_axial-stereoisomerism-atropisomerism.md">Axial stereoisomerism - atropisomerism</a></li> </ul></li> <li><a href="background_valence-calculations.md">Valence Calculations</a> <ul> <li><a href="background_alkali-metals-and-hydrogen.md">Alkali metals and Hydrogen</a></li> <li><a href="background_alkaline-earth-metals.md">Alkaline earth metals</a></li> <li><a href="background_transition-metals-lanthanoids-and-actinoids.md">Transition metals, Lanthanoids and Actinoids</a></li> <li><a href="background_boron-group.md">Boron group</a></li> <li><a href="background_carbon-group.md">Carbon group</a></li> <li><a href="background_nitrogen-group.md">Nitrogen group</a></li> <li><a href="background_oxygen-group.md">Oxygen group</a></li> <li><a href="background_halogens.md">Halogens</a></li> <li><a href="background_noble-gases.md">Noble gases</a></li> <li><a href="background_aromatic-systems.md">Aromatic systems</a></li> <li><a href="background_special-cases-abbreviations-query-properties.md">Special cases - abbreviations query properties</a></li> </ul></li> <li><a href="background_graph-matching.md">Atom-by-Atom Search</a></li> </ul></li> <li><a href="representation_index.md">Structure Representation</a> <ul> <li><a href="representation_class-representation.md">Structure Representation - Class Representation</a> <ul> <li><a href="representation_molatom.md">MolAtom</a></li> <li><a href="representation_molbond.md">MolBond</a></li> <li><a href="representation_molecule-graph.md">Molecule Graph</a></li> <li><a href="representation_r-group-structures.md">R-group structures</a> <ul> <li><a href="representation_implementation.md">Implementation</a></li> </ul></li> <li><a href="representation_representation-of-reactions.md">Representation of reactions</a></li> <li><a href="representation_s-groups.md">S-groups</a></li> <li><a href="representation_examples-for-molecule-representation.md">Examples for Molecule representation</a></li> </ul></li> <li><a href="representation_aromaticity.md">Aromaticity</a> <ul> <li><a href="representation_converting-structure-from-kekule-form-to-aromatic-form.md">Converting structure from Kekule form to aromatic form</a></li> <li><a href="representation_differences-between-the-basic-and-general-methods.md">Differences between the basic and general methods</a></li> <li><a href="representation_converting-structure-from-aromatic-form-to-kekule-form.md">Converting structure from aromatic form to Kekule form</a></li> </ul></li> <li><a href="representation_implicit-explicit-and-query-hydrogens.md">Implicit, Explicit and Query Hydrogens</a> <ul> <li><a href="representation_converting-explicit-hydrogens-to-implicit.md">Converting explicit Hydrogens to implicit</a></li> <li><a href="representation_converting-implicit-hydrogens-to-explicit.md">Converting implicit Hydrogens to explicit</a></li> <li><a href="representation_query-hydrogens.md">Query Hydrogens</a></li> </ul></li> <li><a href="representation_assigning-stereochemistry-descriptors.md">Assigning stereochemistry descriptors</a> <ul> <li><a href="representation_cip-stereo-chemistry.md">CIP Stereo chemistry</a></li> <li><a href="representation_stereoisomers-around-double-bonds.md">Stereoisomers around double bonds</a> <ul> <li><a href="representation_cis-trans-stereoisomers-in-0-dimension.md">Cis Trans stereoisomers in 0 Dimension</a></li> <li><a href="representation_cis-trans-stereoisomers-in-2-or-3-dimensions.md">Cis Trans stereoisomers in 2 or 3 Dimensions</a></li> <li><a href="representation_ez-stereoisomers.md">EZ stereoisomers</a></li> </ul></li> <li><a href="representation_parity-information.md">Parity information</a> <ul> <li><a href="representation_parity-information-in-0-dimension.md">Parity information in 0 Dimension</a></li> <li><a href="representation_parity-information-in-2-or-3-dimensions.md">Parity information in 2 or 3 Dimensions</a></li> </ul></li> <li><a href="representation_chirality.md">Chirality</a></li> </ul></li> <li><a href="representation_cleaning-options.md">Cleaning options</a></li> <li><a href="representation_deprecated-and-removed-methods.md">Deprecated and Removed Methods</a> <ul> <li><a href="representation_all-of-the-deprecated-and-removed-methods.md">All of the Deprecated and Removed Methods</a></li> <li><a href="representation_methods-deprecated-or-removed-in-version-14-7-7-0.md">Methods Deprecated or Removed in version 14.7.7.0</a></li> <li><a href="representation_methods-deprecated-or-removed-in-version-6-3.md">Methods Deprecated or Removed in version 6.3</a></li> <li><a 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href="discontinued_marvinspace_secondary-structure-parameters.md">Secondary Structure parameters</a></li> </ul></li> <li><a href="discontinued_marvinspace_step-by-step-example-displaying-atom-properties.md">Step-by-step example - displaying atom properties</a></li> <li><a href="discontinued_marvinspace_step-by-step-code-examples.md">Step-by-step code examples</a></li> <li><a href="discontinued_marvinspace_surface-coloring-in-marvinspace.md">Surface coloring in MarvinSpace</a></li> </ul></li> <li><a href="discontinued_marvinspace_history-of-changes.md">MarvinSpace History of Changes</a></li> </ul></li> <li><a href="discontinued_metabolizer.md">Metabolizer</a></li> </ul></li> </ul> </div> </div> <div class="documentation is-dark" :class="{'expanded': ! sidebar}"> <div class="container"> <ul></ul><h1>Calculator Plugins History of Changes</h1> <h2>12th June 2024, Calculator Plugins 24.1.0</h2> <h3>Bugfixes</h3> <ul> <li>Incorrect molecular weight was calculated for structures with repeating units</li> <li>MCS-based alignment in the Alignment Plugin of MarvinSketch did not run with MarvinBeans license</li> </ul> <h2>21st December 2023, Calculator Plugins, 23.17</h2> <p>No changes.</p> <h2>17th November 2023, Calculator Plugins, 23.16</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Generic tautomer regions change in a multi-ring molecule with a radical if the radical is substituted for a H.</li> <li>NullPointerException is thrown for a molecule during tautomerization with Standardizer.</li> <li>A multi-ring query molecule is expected to match but does not match with two similar target structures in JChem tautomer search due to incorrect generic tautomer of the query molecule.</li> <li>ArrayIndexOutOfBoundException is thrown in some canonical tautomer generation.</li> <li>Some other ArrayIndexOutOfBoundException is thrown for a molecule with P.</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li>pK<sub>a</sub> of <em>2-mercaptopyridine</em> and pK<sub>a</sub> for some other molecules are improved.</li> <li>The basic pK<sub>a</sub> value of water is revised.</li> <li>Certain basic N pK<sub>a</sub> values are improved.</li> <li>Some general improvements in tautomerization and the H-bond type handling in tautomerization are done.</li> <li>Some general improvements in canonical tautomerization based on a public dataset are done.</li> </ul> <h2>10th November 2023, Calculator Plugins, 23.15</h2> <p>No changes.</p> <h2>18th October 2023, Calculator Plugins, 23.14</h2> <p>No changes.</p> <h2>6th October 2023, Calculator Plugins, 23.13</h2> <p>No changes.</p> <h2>21st August 2023, Calculator Plugins, 23.12</h2> <p>No changes.</p> <h2>20th July 2023, Calculator Plugins, 23.11</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Some improvements of the tautomerization and pK<sub>a</sub> prediction based on a publicly available <a href="https://link.springer.com/article/10.1007/s10822-009-9303-2">article</a>.</li> <li>Improving the error message (changed to 'Inconsistent molecular structure') of the normal canonical tautomer generation for wrong input structures.</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>Inconsistent predicted hERG values in MarvinSketch after repeated import of the same input molecule.</li> <li>Predicted dominant tautomers and their distribution at pH=7.4 change with different values of the <a href="https://docs.chemaxon.com/display/docs/calculators_tautomer-generation-plugin.md#src-1806668-tautomergenerationplugin-otheroptions"><em>Max. number of structures</em></a> of the Tautomer Generation Plugin.</li> <li>ArrayIndexOutOfBoundsException is thrown while using cxcalc for pK<sub>a</sub> prediction with a correction library for a certain training set.</li> <li>The logD calculation fails with ArrayIndexOutOfBoundsException for some multi-ring molecules due to bug in the pK<sub>a</sub> prediction.</li> <li>Normal canonical tautomer generation fails with ArrayIndexOutOfBoundsException for some molecule with explicit Hs.</li> </ul> <h2>5th July 2023, Calculator Plugins, 23.10</h2> <p>No changes.</p> <h2>28th June 2023, Calculator Plugins, 23.9</h2> <p>No changes.</p> <h2>24th May 2023, Calculator Plugins, 23.8</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>ArrayIndexOutOfBoundsException is thrown while using generated pK<sub>a</sub> training library for a certain training set.</li> </ul> <h2>24th May 2023, Calculator Plugins, Long Term Supported Version 23.6.1 (Mercury.1)</h2> <p>No changes.</p> <h2>4th May 2023, Calculator Plugins, 23.7</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Predicted basic pK<sub>a</sub> of an amide is improved.</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>[H+] in molecule of two fragments results in ArrayIndexOutOfBoundsException during generic tautomer generation.</li> </ul> <h2>5th April 2023, Chemical Terms, 23.5</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New Chemical Terms function <em>shortestRPath()</em> is defined to calculate the shortest path between two R groups in the (graph of the) molecule. </li> </ul> <h2>10th March 2023, Calculator Plugins, 23.4</h2> <p>No changes.</p> <h2>23rd February 2023, Calculator Plugins, 23.3</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>The precision of the calculated molecular weight is returned and displayed with 3 digits even if it is set to another value (e.g. 8).</li> </ul> <h2>8th February 2023, Calculator Plugins, 23.2</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>The pK<sub>a</sub> and the Major Microspecies Plugin returns different major microspecies at pH 7.4 for a heterocyclic compound. The issue was originally reported in KNIME.</li> <li>The generic tautomer generation process throws ArrayIndexOutOfBoundsException for the H atom as an input.</li> <li>Different major microspecies are generated at some pH values for two molecules from different input files when the <em>Take major tautomeric form</em> option is used.</li> <li>The major tautomer generation throws ArrayIndexOutOfBoundsException for a small set of molecules.</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li>Some smaller improvements are added to the tautomer generation models regarding 1,3 tautomerism.</li> <li>The predicted pK<sub>a</sub> and dominant tautomer distribution is improved for <em>4-methylimidazole</em>.</li> </ul> <h2>25th January 2023, Calculator Plugins, 23.1</h2> <p>No changes.</p> <h2>13th December 2022, Calculator Plugins, 22.22</h2> <p>No changes.</p> <h2>1st December 2022, Calculator Plugins, 22.21</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>The new <a href="calculators_bbb-score.md">Blood-Brain Barrier (BBB) Score Predictor</a> is released.</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>The precision parameter (<em>-p</em>) does not work properly in case of the <a href="calculators_cns-mpo-score.md">CNS MPO Predictor</a></li> </ul> <h2>24th November 2022, Calculators Plugins, 22.20</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Major tautomer generation throws ArrayIndexOutOfBoundsException for a small subset of the ChEMBL (containing around 240 molecules) database.</li> <li>Inconsistent major microspecies are generated for certain input structures with set valence properties.</li> <li>Generic tautomer generator throws NullPointerException for some molecules.</li> <li>Major microspecies calculation with/without the <em>Take major tautomeric form</em> option generates different output for the OCN and SCN molecules.</li> <li>Some tautomers of the <em>All Tautomers</em> set do not match with the original structure used as a query in JChem tautomer search because of wrong generic tautomer forms.</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li>The CNS MPO Score prediction is available in the <a href="calculators_cns-mpo-score.md#api">public Java API</a>.</li> <li>The pK<sub>a</sub> prediction is improved based on acidic and basic pK<sub>a</sub> dataset.</li> <li>Some improvements of the normal canonical tautomer model are done related to the transitivity of the tautomer search.</li> <li>The list of atomic weights used for the <a href="calculators_elemental-analysis-plugin.md">Elemental Analysis</a> calculations is updated to the IUPAC 2021 values.</li> </ul> <h2>24th November 2022, Chemical Terms, 22.20</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>The <em>groupedDotDisconnectedFormula()</em> function does not generate the right formula for some molecules with multiple components.</li> </ul> <h2>26th October 2022, Calculator Plugins, 22.19</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Major tautomer is used instead of the normal canonical form when tautomerization can be taken into consideration during predictions.</li> <li>Improved predicted canonical resonant form and logP values of <em>sodium taurocholate</em> and <em>pelargonidin chloride</em> salts. Also some of their pK<sub>a</sub> values are improved.</li> <li>Some weak acidic CH and basic pK<sub>a</sub> values are improved for a small sulfonamide molecule set.</li> <li>Some predicted pK<sub>a</sub> values of molecules from public literature with keto-enol tautomerization are improved.</li> <li>The predicted partial charge of the ND2 N atom in <em>asparagine</em> is improved.</li> <li>The predicted strongest acidic pK<sub>a</sub> values of the two fluorophores <em>Pacific Blue</em> and <em>Pennsylvania Green</em> are improved based on experimental data.</li> <li>The speed of normal canonical tautomer generation is greatly improved (major slow-down found on a small ChEMBL test set).</li> <li>Normal canonical tautomerization provides the same before-after atom mapping as the generic tautomerization.</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>Different pK<sub>a</sub> values are predicted for the same cyclic molecule saved in MRV and SMILES formats.</li> <li>Cxtrain fails to generate training library for small molecule sets.</li> <li>ArrayIndexOutOfBoundsException is thrown for a star-like molecule during standardisation because of normal canonical tautomer generation (valence issue).</li> <li>Different generic tautomers are generated for the same two molecules imported from different SMILES representations in JChem tautomer search (normal canonical tautomers are the same).</li> <li>ArrayIndexOutOfBoundsException is thrown for a multi-ring molecule when some major phys-chem properties (e.g. logP) are calculated.</li> </ul> <h2>26th September 2022, Calculator Plugins, 22.18</h2> <p>No changes.</p> <h2>18th October 2022, Calculator Plugins, 22.17</h2> <p>No changes.</p> <h2>7th September 2022, Calculator Plugins, 22.16</h2> <p>No changes.</p> <h2>8th August 2022, Calculator Plugins, 22.15</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Total charge appears after the summed formula of a molecule in formula generation with charge (e.g. C6H4NO3[-]).</li> </ul> <h2>2nd August 2022, Calculator Plugins, 22.14</h2> <p>No changes.</p> <h2>27th June 2022, Calculator Plugins, 22.13</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>The cxtrain pK<sub>a</sub> training algorithm for small molecule sets is improved.</li> <li>pK<sub>a</sub> prediction and tautomer generation for some sets with experimental data are improved.</li> <li>Failed logP calculation on some ChEMBL set is fixed.</li> </ul> <h2>15th June 2022, Calculator Plugins, 22.12</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Documentation/Description of the <em>min</em> and <em>max</em> pK<sub>a</sub> calculation options is updated in the cxcalc command line tool.</li> </ul> <h2>24th April 2022, Calculator Plugins, 22.11</h2> <p>No changes.</p> <h2>22nd March 2022, Calculator Plugins, 22.9</h2> <p>No changes.</p> <h2>17th March 2022, Calculator Plugins, 22.8</h2> <p>No changes.</p> <h2>28th February 2022, Calculator Plugins, 22.7</h2> <p>No changes.</p> <h2>22nd February 2022, Calculator Plugins, 22.6</h2> <p>No changes.</p> <h2>14th February 2022, Calculator Plugins, 22.5</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>pK<sub>a</sub> prediction accuracy is improved based on some publicly available dataset tests (including a small test set of NH acids and a small test set of mostly tertiary amines).</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>Command line tool cxtrain does not create training library for some publicly available pK<sub>a</sub> dataset.</li> </ul> <h2>9th February 2022, Calculator Plugins, 22.4</h2> <p>No changes.</p> <h2>3rd February 2022, Calculator Plugins, 22.3</h2> <p>No changes.</p> <h2>22nd January 2022, Calculator Plugins, 22.2</h2> <p>No changes.</p> <h2>13th January 2022, Calculator Plugins, 22.1</h2> <p>No changes. </p> <h2>21st December 2021, Calculator Plugins, 21.20</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Some further improvements of the generic tautomer model based on public tautomer database tests.</li> <li>The pK<sub>a</sub> prediction accuracy is improved based on some publicly available dataset tests.</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>One of the enhanced <em>and1</em> stereolabels of the <em>paclitaxel</em> molecule is removed during standardisation (tautomerization).</li> <li>Incorrect major tautomer form is generated for <em>2,3,7,8-tetrahydroxyphenazine</em>.</li> </ul> <h2>10th December 2021, Calculator Plugins, 21.19</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Calculator Plugins stop supporting Java 8 and start supporting Java 11. Please read the details in <a href="https://chemaxon.com/news/chemaxon-update-changes-to-java-net-and-ole-support">this new post</a>.</li> </ul> <h2>22nd October 2021, Calculator Plugins, 21.17</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>The <em>msdistr2</em> cxcalc function throws IllegalArgumentException (IAE) when the <em>-p</em> (percentage) option is used.</li> </ul> <h2>14th October 2021, Calculator Plugins, 21.16</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New option for specifying a pK<sub>a</sub> correction/training library for the microspecies distribution and major microspecies calculator functions (<em>microspeciesdistribution</em>, <em>msdistr</em>, <em>majormicrospecies</em>, <em>majorms</em>) is available in cxcalc.</li> </ul> <h2>21st September 2021, Calculator Plugins, 21.15</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>The generic, canonical and normal canonical tautomer models are greatly improved based on public tautomer database tests.</li> <li>The hERG acitivity and classification models are avavilable in <a href="design-hub_index.md">DesignHub</a>.</li> </ul> <h2>13th August 2021, Calculator Plugins, 21.14</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Nominal mass calculation is added to the <a href="calculators_elemental-analysis-plugin.md">Elemental Analysis Plugin</a> and cxcalc (<em>nominalmass</em> function).</li> </ul> <h2>13th August 2021, Chemical Terms, 21.14</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New <em>nominalMass()</em> function is added to Chemical Terms for calculating nominal mass.</li> </ul> <h2>27th July 2021, Calculator Plugins, 21.13</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>The classification hERG model is built and added to the <a href="calculators_herg.md">hERG Predictor</a> in MarvinSketch and cxcalc (<em>herg-beta</em> function) for prediction.</li> </ul> <h2>27th July 2021, Chemical Terms, 21.13</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New <em>hergActivityBeta()</em> and <em>hERGClassBeta()</em> functions are added to Chemical Terms for hERG activity and classification class <a href="calculators_herg.md">prediction</a>.</li> </ul> <h2>14th July 2021, Calculator Plugins, 21.12</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>pK<sub>a</sub> value predicted by the LARGE model (in MarvinSketch) should be close to the one predicted by the SMALL model for a molecule with many ionisable groups (with many aliphatic chains).</li> <li>Two polycyclic molecules throw exceptions when generic tautomers are generated for them.</li> </ul> <h2>18th June 2021, Calculator Plugins, 21.11</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Different normal canonical tautomers are generated for tautomers of <em>4-pyridone</em>.</li> <li>Some pairs of tri-keto compounds do not match in tautomer search due to different normal canonical tautomer forms.</li> <li>Generic tautomers of two tautomers of a polycyclic heteroaromatic compound are not identical.</li> <li>Some molecule pairs are not found in tautomer search after initial standardization due to different generated normal canonical tautomers.</li> </ul> <h2>3rd June 2021, Calculator Plugins, 21.10</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Valence error checking is added before generating tautomers for molecules.</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>Generic tautomer generator throws exception for LiH (metal hydride).</li> <li>NullPointerException is thrown in the NMR Predictor for a compound due to failed NMR shift retrieval</li> </ul> <h2>28th January 2021, Calculator Plugins, 21.2</h2> <p><strong>New features and improvements:</strong></p> <ul> <li><em>Consider tautomerization/resonance</em> option is available in the <a href="calculators_isoelectric-point-plugin.md">Isoelectric Point (IEP) Plugin</a> in MarvinSketch and cxcalc.</li> <li>Predicted Davies HLB values are improved for some <em>gemcitabine</em> lipid pro-drug molecules.</li> <li>Predicted Griffin HLB values are improved for some <em>beta-D-maltoside</em> and <em>glucoside</em> compounds.</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>Exceptions are thrown when dominant tautomer distribution/major tautomer is calculated/generated for some molecules.</li> <li>Difference in the predicted logD plots and tautomer distributions for some molecule pairs represented as different SMILES strings.</li> <li>Some pK<sub>a</sub> values are missing from the predicted pK<sub>a</sub> values for some peptides.</li> </ul> <h2>5th January 2021, Calculator Plugins, 21.1</h2> <p><strong>New features and improvements:</strong></p> <ul> <li><em>Normal</em> option is available for the <em>generictautomer</em> cxcalc function.</li> <li><strong>Licensing</strong> of the Calculator Plugins <strong>in the Marvin Desktop Suite changed</strong>, see the <a href="calculators_licensing.md">licensing page</a> for details.</li> </ul> <h2>1st December 2020, Calculator Plugins, 20.21</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New CNS <a href="https://docs.chemaxon.com/display/docs/calculators_cns-mpo-score.md">Multi-parameter Optimization (MPO) Score Predictor</a> is released in MarvinSketch, cxcalc and Chemical Terms</li> <li><em>Normal</em> option is added to the generic tautomer method of the <a href="calculators_tautomer-generation-plugin.md">Tautomerization Plugin</a> in MarvinSketch (<em>Tautomer regions</em> method)</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>The <em>msdistr</em> and the <em>majorms</em> cxcalc functions do not generate the same major microspecies at pH 7.4 for a set of molecules with the same calculation settings.</li> <li>Incorrect charge transfer from a O<sup>-</sup> group to a C atom in some molecule when the major tautomer is generated for it, resulting in a C<sup>-</sup> carbanion.</li> <li><em>Protect labelled tetrahedral stereocenters only</em> option of the Tautomerization Plugin does not work when major tautomer is generated at a given pH (e.g. 7.4).</li> <li>Major tautomer generation at pH 7.4 in cxcalc fails for a charged molecule stored in SD format.</li> <li>Wrong major tautomer form is generated (double bond of a ring is incorrectly moved) for the molecule <em>morphidone</em>.</li> <li>The <a href="calculators_major-microspecies-plugin.md">Major Microspecies Plugin</a> and <em>majorms</em> cxcalc function behave differently (keeping/removing the K<sup>+</sup> counterion) on a triazole salt.</li> <li>Incorrect dominant tautomer forms are generated for <em>3H-imidazo[4,5-b]pyridine</em> and other analogue heterocyclic compounds.</li> <li>Some generic tautomers of sets of heterocyclic compounds were different.</li> <li>Generic tautomer generation for some molecules coming from Compliance Checker throws AIOOB Exception</li> </ul> <h2>26th October 2020, Calculator Plugin, 20.20</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Beta version of the <a href="https://docs.chemaxon.com/display/docs/calculators_herg.md">hERG Predictor</a> (hERG-beta) is released in MarvinSketch, cxcalc and Chemical Terms.</li> </ul> <h2>24th June 2020, Calculator Plugins, 20.15</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Updating the elemental weights to the <a href="https://www.qmul.ac.uk/sbcs/iupac/AtWt/">2019 IUPAC weights</a> in the Elemental Analysis Plugin</li> </ul> <h2>9th June 2020, Chemical Terms, 20.14</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New <a href="https://docs.chemaxon.com/display/docs/chemical-terms_chemical-terms-functions-in-alphabetic-order.md"><em>hybridization()</em></a> function for counting atoms of a certain hybridization state is introduced.</li> </ul> <h2>14th May 2020, Chemical Terms, 20.13</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New <em>volume()</em> function for calculating molecular (vdW) volume is introduced.</li> </ul> <h2>14th May 2020, Calculator Plugins, 20.13</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Wiggly bonds are put in the generated major tautomer forms of the some molecules with defined E or Z bonds.</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li><em>Show tautomer region</em> option is introduced in the <a href="calculators_tautomer-generation-plugin.md">Tautomerization Plugin</a> for generating generic tautomer forms in MarvinSketch.</li> </ul> <h2>27th April 2020, Calculator Plugins, 20.12</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect pK<sub>a</sub> value of H<sub>2</sub>CO<sub>3</sub> is predicted when calculation is done for NH<sub>4</sub><sup>+ </sup>salts.</li> </ul> <h2>10th March 2020, Calculator Plugins, 20.8</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Option for setting the correction library path for the pK<sub>a</sub> and logP training files in the logD node of Pipeline Pilot is introduced.</li> </ul> <h2>18th December 2019, Calculator Plugins, 19.27</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Tautomerization/tautomer generation fails for a molecule with valence error.</li> <li>Differences in logD calculation results with and without the <em>Consider tautomerization</em> option for some molecules with only one dominant tautomer form.</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li>Take tautomerization into account during IEP calculation with the <a href="calculators_isoelectric-point-plugin.md">IEP Plugin</a>: IEP is calculated for the major tautomer form of the input molecule.</li> </ul> <h2>13th November 2019, Calculator Plugins, 19.24</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>cxcalc throws Exceptions during charge distribution calculation due to error in pK<sub>a</sub> calculation.</li> </ul> <h2>5th August 2019, Calculator Plugins, 19.19</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Exceptions and errors in generic tautomer generation for a set of aromatic and heteroaromatic agents are thrown.</li> </ul> <h2>11th July 2019, Calculator Plugins, 19.17</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New Required HLB calculation is introduced in the <a href="calculators_hlb-predictor.md">HLB Predictor</a> and it becomes available in MarvinSketch and cxcalc</li> </ul> <h2>20th June 2019, Calculator Plugins, 19.14</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>NullPointerException is thrown for some D-substituted compounds during standardisation. </li> <li>Error in valence checking causes normal canonical tautomer generation to fail during standardisation of some salt compounds.</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li>Varying assignment of close pK<sub>a</sub> values in symmetric molecules with many pK<sub>a</sub> values.</li> </ul> <h2>30th May 2019, Calculator Plugins, 19.12.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Some fixes for normal canonical tautomer generation.</li> </ul> <h2>17th May 2019, Calculator Plugins, 19.11.0</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Improvements of the <a href="https://apidocs.chemaxon.com/jchem/doc/dev/java/api/com/chemaxon/calculations/elemanal/MolecularFormulas.html">MolecularFormulas</a> and Elemental Analysis API.</li> </ul> <h2>3rd May 2019, Calculator Plugins, 19.10.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>False negative tautomer search hit for some molecules due to incorrect generic tautomer pairs.</li> </ul> <h2>29th March 2019, Calculator Plugins, 19.9.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect generic tautomer pairs were generated during tautomer search for some molecules.</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li>Improved pK<sub>a</sub> and tautomer calculations for some molecules.</li> </ul> <h2>25th February 2019, Calculator Plugins, 19.6.0</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>the <em>Protect Charge</em> option of the tautomer generation is automatically adjusted in case of dynamic pK<sub>a</sub> calculations.</li> </ul> <h2>11th February 2019, Calculator Plugins, 19.4.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Quaternary pyridine effect on phenol is improved for the pK<sub>a</sub> calculation.</li> <li>Improved canonical tautomer generation for some molecules.</li> <li>Incorrect generated normal canonical form is fixed for some molecules.</li> </ul> <h2>18th January 2019, Calculator Plugins, 19.2.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>LogD calculation with the <em>Consider tautomerization</em> option does not terminate for casein.</li> <li>Compound chemical formulas of molecules without C atoms are not listed alphabetically.</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li>Improving the predicted pK<sub>a</sub> values of certain CH acids</li> <li>Weights of elements in the <em>elements.txt</em> file (used by the <a href="calculators_elemental-analysis-plugin.md">Elemental Analysis Plugin</a>) are updated to the IUPAC 2017 values</li> </ul> <h2>13th December 2018, Calculator Plugins, 18.30.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Elemental Analysis Plugin handles repeating unit groups incorrectly during calculation </li> <li>Incorrect standardized forms of some ChEMBL compounds and salts</li> <li>Strongest basic pK<sub>a</sub> value of cytosine needs some correction based on experimental data</li> <li>Fixing some Exception in charge calculations during standardization</li> <li>Inconsistent pK<sub>a</sub> values of ionised and neutral form of boronic acids</li> </ul> <h2>30th October 2018, Calculator Plugins, 18.25.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Microspecies table of the pK<sub>a</sub> Plugin does not change when pK<sub>a</sub> is calculated at different temperatures</li> </ul> <h2>5th September 2018, Calculator Plugins, 18.22.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect Exception is thrown when molecule with valence error is standardized</li> </ul> <h2>24th August 2018, Calculator Plugins, 18.21.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Amine compounds lose stereo flags during tautomerization in standardization processes (in Standardizer)</li> <li>H atom is added to the generated resonant structure of heterocyclic compounds during standardization (in Standardizer)</li> <li>Incorrect standardized (normal canonical tautomer) forms of stereoisomers of sulphur compounds</li> </ul> <h2>1st August 2018, Calculator Plugins, 18.18.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>De-aromatization of a large ring with N fails</li> <li>Standardization (tautomerization) results of the same molecule coming from DB sources are different</li> </ul> <h2>17th July 2018, Calculator Plugins, 18.17.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect pK<sub>a</sub> value of a <em>pyrimidine</em> ring N atom of a compound</li> </ul> <h2>7th June 2018, Calculator Plugins, 18.13.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Elemental Analysis Plugin calculates properties for molecules with position variation bonds incorrectly</li> </ul> <h2>18th May 2018, Calculator Plugins, 18.11.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Inconsistent pK<sub>a</sub> values with changing <a href="calculators_pka-plugin.md#pkaplugin-generaloptions">min/max calculation options</a> </li> <li>Inconsistent isoelectric point calculation for <em>iminodiacetic acid</em> </li> <li>Incorrect isoelectric point calculation for <em>omeprazole</em> </li> <li>Update/Fix pK<sub>a</sub> value for <em>carbonic acid/bicarbonate</em></li> </ul> <h2>9th March 2018, Calculator Plugins, 18.8.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Wrong generic tautomer forms in some cases</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li>Improving the pK<sub>a </sub>calculation and the logD values for some bioisosteric compounds</li> </ul> <h2>10th January 2018, Calculator Plugins, 18.1.0</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Adding the <em>Recognize pseudo formula in pseudo labels</em> option to the ElementalAnalyzerPlugin node in KNIME</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>Topology Analysis outputs incorrect values for some molecules</li> </ul> <h2>6th December 2017, Calculator Plugins, 17.29.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li><a href="calculators_solubility-predictor.md">Solubility Predictor</a> calculates different solubility values for the same molecule in neutral and ionized forms</li> <li>Generic tautomer forms of a molecule pair with negative charge are incorrect</li> <li>Exception is thrown during <a href="calculators_pka-plugin.md">pK<sub>a</sub> calculation</a> for tricyclic bromine compounds</li> </ul> <h2>23rd October 2017, Calculator Plugins, 17.27.0</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Calculating molecular weight from molecular formula. See the <a href="https://apidocs.chemaxon.com/jchem/doc/dev/java/api/com/chemaxon/calculations/elemanal/MolecularFormulas.html">API doc page</a> of this feature</li> </ul> <h2>16th October 2017, Calculator Plugins, 17.26.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect tautomerization of some heterocyclic molecules during standardization</li> <li>Incorrect tautomerization of zwitterionic sydnone compounds</li> </ul> <h2>18th September 2017, Calculator Plugins, 17.23.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect normal canonical tautomer forms of sulfanone derivatives</li> </ul> <h2>28th August 2017, Calculator Plugins, 17.20.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Different dominant tautomer distribution of the same molecule with a rotated bond</li> <li>Different normal canonical form of the same molecule</li> </ul> <h2>7th August 2017, Calculator Plugins, 17.18.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Stereoisomer generation in KNIME throws exception for some molecules</li> </ul> <h2>3rd July 2017, Calculator Plugins, 17.14.0</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>The Isoelectric Point Plugin is improved so that it handles quaternary amine salts as a microspecies carrying +1 charge (instead of neutral)</li> <li>Modifying the table header of the exported PDF file in the Solubility Predictor</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>Major tautomer calculation at pH 7.4 throws exception for specific molecules</li> <li>pK<sub>a</sub> calculation in cxcalc throws exception for a specific molecule</li> </ul> <h2>3rd July 2017, Chemical Terms, 17.14.0</h2> <p><strong>New features and improvements:</strong></p> <ul> <li><em>maximalprojectionsize</em> and <em>minimalprojectionsize</em> functions are introduced in <a href="chemical-terms_functions-by-categories.md#geometry-functions">the group of geometry functions</a></li> </ul> <h2>30th May 2017, Calculator Plugins, 17.10.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Atautomer pair has slightly different generic tautomers</li> <li>Predicted pK<sub>a</sub> value of sorbic acid is off in the new Chemicalize (requires fine-tuning)</li> </ul> <h2>3rd May 2017, Calculator Plugins, 17.7.0</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>pK<sub>a</sub> values of the N1 atom of adenosine predicted with the new version of <a href="https://chemicalize.com/welcome">Chemicalize</a> were quite off compared to the experimental results</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li>Only practically justified isoelectric points (when the input molecule has a certain pK<sub>a</sub> and charge distribution threshold) are returned to the output of the <a href="calculators_isoelectric-point-plugin.md">Isoelectric Point Plugin</a></li> </ul> <h2>10th April 2017, Calculator Plugins, 17.04.10.</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Molecules stored in SD and CXSMILES/CXSMARTS format have different generic tautomer forms</li> </ul> <h2>6th March 2017, Calculator Plugins, 17.03.06</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Putting the <a href="calculators_resonance-plugin.md">Resonance Plugin</a> under the Isomers plugin group</li> </ul> <h2>27th February 2017, Calculator Plugins, 17.02.27</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect pK<sub>a</sub> and pH-dependent solubility predicted for the indigo (CAS 482-89-3) molecule</li> <li>Wrong output after filtering generated 3D stereoisomers in the <a href="calculators_stereoisomer-generator-plugin.md">StereoIsomer Plugin</a></li> <li>Input molecule (with the predicted properties) does not appear correctly in the output window of some protonation-type plugins (e.g. pK<sub>a</sub>, HBDA)</li> <li>Incorrect Elemental Analysis calculations results (e.g. mass, formula) for larger molecules with S-groups</li> <li>Alignment Plugin throws an exception when there are no input molecules on the canvas</li> </ul> <h2>20th February 2017, Calculator Plugins, 17.02.20</h2> <p><strong>Bugfixes</strong></p> <ul> <li>Incorrect tautomer distribution predicted for some <em>thioamide</em> compounds in the <a href="calculators_tautomer-generation-plugin.md">Tautomer Plugin</a></li> <li>Incorrect tautomer distribution predicted for some <em>nitroparaffin</em> compounds in the Tautomer Plugin</li> <li>Incorrect normal canonical tautomers calculated for some heterocyclic compounds in the Tautomer Plugin</li> <li>Input molecules don't appear in the result window of the <a href="calculators_nmr-predictor.md">NMR Predictor</a>.The molecules only appeared after hitting the Update button of the viewer.</li> <li>Input molecule appears small and translated in the result window of the <a href="calculators_solubility-predictor.md">Solubility Predictor</a> even after pressing the Update button of the viewer.</li> </ul> <h2>13th February 2017, Calculator Plugins, 17.02.13</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Charged and isotope atoms are recognized in formula during Elemental Analysis calculations (e.g. mass)</li> </ul> <h2>23rd January 2017, Chemical Terms, 17.01.23</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New Largest Conjugated System calculation functions are available in Chemical Terms</li> <li>New Chemical Terms <a href="https://disco.chemaxon.com/apps/demos/chemicalterms/">demo site</a> is available</li> </ul> <h2>16th January 2017, Calculator Plugins, 17.01.16</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Matching normal canonical forms of some molecules to the ones found in the literature</li> </ul> <h2>9th January 2017, Calculator Plugins, 17.01.09</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect van der Waals radius of the radon atom used for van der Waals volume calculation</li> </ul> <h2>2nd January 2017, Calculator Plugins, 17.01.02</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Generic tautomer form of some molecules change after CXSMILES export and import</li> </ul> <h2>26th December 2016, Calculator Plugins, 16.12.26</h2> <p><strong>Bugfixes:</strong></p> <ul> <li><a href="https://chemaxon.com/forum/ftopic15760.html">Incorrect results</a> with stereoisomer generation for some molecule</li> <li>Some modifications in the <a href="https://chemaxon.com/forum/ftopic13578.html">StereoisomerSettings API</a></li> </ul> <h2>19th December 2016, Calculator Plugins, 16.12.19</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Strange generic tautomer forms for some molecules</li> <li>Incorrect tautomer distributions for different tautomer forms of the same molecule</li> </ul> <h2>21st November 2016, Chemical Terms, 16.11.21</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Introducing name export options for the <a href="chemical-terms_functions-by-categories.md#name-functions"><em>name()</em></a> function</li> </ul> <h2>14th November 2016, Calculator Plugins, 16.11.14</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect pKa values are calculated for MINA and DAM (acetone derivative) compounds</li> <li>OutOfMemoryError was thrown during conformer generation</li> </ul> <h2>17th October 2016, Calculator Plugins, 16.10.17</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Solubility values for the same molecule represented by different SMILES codes were different</li> </ul> <h2>10th October 2016, Chemical Terms, 16.10.10</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect dominant tautomer forms are generated for some azide-type molecules using the <a href="chemical-terms_functions-by-categories.md#isomers-functions"> <em>dominantTautomer()</em> </a> function</li> </ul> <h2>3rd October 2016, Chemical Terms, 16.10.3</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect dominant tautomer forms are generated for some molecules containing Se using the <em><a href="chemical-terms_functions-by-categories.md#isomers-functions">dominantTautomer()</a></em> function</li> </ul> <h2>5th September 2016, Calculator Plugins, 16.9.5</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect logP atomic increments are calculated by the <a href="https://apidocs.chemaxon.com/jchem/doc/dev/java/api/chemaxon/marvin/calculations/logPPlugin.html#getAtomlogPIncrement-int-"><em>getAtomlogPIncrement()</em></a> function for some molecule</li> </ul> <p><strong>New features and improvements:</strong></p> <ul> <li>Large molecules make the pH-dependent solubility calculation slow down. Calculation was speeded up.</li> </ul> <h2>29th August 2016, Chemical Terms, 16.8.29</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect dominant tautomer forms and distributions are generated using the <em><a href="chemical-terms_functions-by-categories.md#isomers-functions">dominantTautomer()</a></em> function</li> </ul> <h2>29th August 2016, Calculator Plugins, 16.8.29</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect isotope handling during tautomerization: isotope atoms vanish in result tautomer forms</li> </ul> <h2>18th July 2016, Calculator Plugins, 16.7.18**</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Carbanions appear in the major microspecies form at pH 7.4 with some molecules in the <a href="calculators_major-microspecies-plugin.md">Major Microspecies Plugin</a></li> </ul> <h2>4th July 2016, Calculator Plugins, 16.7.4</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Some molecules are not tautomerised correctly during standardization</li> </ul> <h2>13th June 2016, Calculator Plugins, 16.6.13</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Atomic charges don't add up to total charge in the <a href="calculators_charge-plugin.md">Charge Plugin</a> for some molecule</li> <li>Normal canonical tautomer generation throws Exception for some molecules during standardization</li> <li>Incorrect standardized form of cyanidine due to wrong tautomerization</li> </ul> <h2>10th May 2016, Calculator Plugins, 16.5.10</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>The Elemental Analysis Plugin calculates basic properties for molecules with double variation bonds incorrectly</li> </ul> <h2>3rd May 2016, Calculator Plugins, 16.5.3</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Some properties and calculation options are removed from the Elemental Analysis Plugin and the plugin window is re-organized based on some user feedback</li> </ul> <h2>April 25th 2016, Calculator Plugins, 16.4.25</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Precision of calculations does not work as expected in the Analysis Box in MarvinSketch</li> </ul> <h2>April 18th 2016, Calculator Plugins, 16.4.18**</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Groups written in pseudo labels are recognized in <a href="calculators_elemental-analysis-plugin.md">Elemental Analysis</a> calculations</li> </ul> <h2>March 16th 2016, Calculator Plugins, 16.5.16</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrect tautomerization of some pyridine derivatives</li> </ul> <h2>February 22nd 2016, Calculator Plugins, 16.2.22</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Exception was thrown during generic tautomer calculation for a specific molecule.</li> </ul> <h2>January 18th 2016, Calculator Plugins, 16.1.18</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Incorrectly calculated pK<sub>a </sub>values for the molecule with <a href="https://www.caymanchem.com/product/11811">CAS number 1224844-38-5</a></li> </ul> <h2>January 11th 2016, Calculator Plugins, 16.1.11</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New feature in the <a href="calculators_tautomer-generation-plugin.md">Tautomerization Plugin</a>: canonical tautomerization of organic molecules containing metal atoms. See an example of tautomer pairs below:</li> </ul> <img src="images/download/thumbnails/1805930/tautomers.jpg" alt="images/download/thumbnails/1805930/tautomers.jpg" width="200"/> <h2>January 11th 2016, Chemical Terms, 16.1.11</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Improving the following functions to be able to handle atom index arrays as input: <em>formalCharge()</em>, <em>hCount()</em>, <em>connections()</em>, <em>valence()</em>, <em>radicalCount()</em>, <em>atno()</em>, <em>map()</em>.</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>Improving the <em><a href="chemical-terms_functions-by-categories.md#match-functions">matchCount()</a></em> function to handle molecules with query Hs</li> </ul> <h2>December 14th 2015, Calculator Plugins, 15.12.14</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for the <a href="calculators_tautomer-generation-plugin.md">Tautomerization Plugin</a>: the plugin gave back different canonical tautomers from what were expected for oxim-type molecules</li> <li>Bugfix for the NMR Plugin: calculating NMR spectra for highlighted molecules did not work.</li> </ul> <h2>November 9th, 2015, Calculator Plugins, 15.11.9</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for the Refractivity Plugin: refractivity calculation failed for a molecule throwing exception, see the <a href="https://chemaxon.com/forum/ftopic14535.html">forum topic</a> for details.</li> <li>Bugfix for the pK<sub>a </sub>Plugin: inconsistent calculated values for the same molecule represented with different atom order, see the <a href="https://chemaxon.com/forum/ftopic14538.html">forum topic</a> for details.</li> <li>Bugfix for the 3D Alignment Plugin: molecule selecting function did not work properly during the alignment process, see the <a href="https://chemaxon.com/forum/ftopic14518.html">forum topic</a> for details.</li> </ul> <h2>November 2nd, 2015, Calculator Plugins, 15.11.2</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfixes for the <a href="calculators_tautomer-generation-plugin.md">Tautomerization Plugin</a>: bugs in the dominant tautomer distribution calculation for molecules containing P, see the <a href="https://chemaxon.com/forum/ftopic14400.html">forum link</a> for details.</li> <li>Bugfix for the Solubility Predictor: calculated solubility at pH 7.4 was not the same in cxcalc and MarvinSketch.</li> </ul> <h2>October 26th, 2015, Calculator Plugins, 15.10.26</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for aromatization/de-aromatization: errors in conversion between aromatic and Kekul茅 forms.</li> </ul> <h2>October 12th, 2015, Chemical Terms, 15.10.12</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for calculating chemical properties for agents in ReactionContext: evaluating Chemical Terms functions for reaction agents threw Exception.</li> </ul> <h2>October 5th, 2015, Calculator Plugins, 15.10.5</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for the pK<sub>a</sub> calculation: improving calculated values in relation to the logD training. See the <a href="https://chemaxon.com/forum/ftopic14117.html">forum link</a> for details.</li> <li>Bugfixes for the Tautomer Plugin: bugs in the dominant tautomer distribution calculation in cxcalc, see the <a href="https://chemaxon.com/forum/ftopic14400.html">forum link</a> for details.</li> <li>Bugfix for the steric hindrance calculation in Metabolizer: slow-down of generation of 3D conformers for molecules with fused rings fixed, see the <a href="https://chemaxon.com/forum/ftopic14415.html">forum link</a> for details.</li> </ul> <h2>September 14th, 2015, Calculator Plugins, 15.9.14</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for the MCS-based Alignment method in the <a href="calculators_3d-alignment-plugin.md">Alignment Plugin</a>, see the <a href="https://chemaxon.com/forum/ftopic13334.html&sid=84cb9045a4c6faf9240ebc6f137ee597">forum link</a> for details.</li> </ul> <h2>August 24th, 2015, Calculator Plugins, 15.8.24</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for major <a href="https://chemaxon.com/forum/ftopic14197.html">microspecies calculation in cxcalc</a>: fix for lost SD properties in the output.</li> <li>Bugfix for the logP/logD plugin: correct error message shown for cation/anion concentration setting</li> </ul> <h2>August 10th, 2015, Calculator Plugins, 15.8.10</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>pKa calculation fixes for amide structures, see the <a href="https://chemaxon.com/forum/ftopic14113.html">forum link</a> for details.</li> <li>Fix for solving the pK<sub>a</sub> calculation slow-down and JVM break.</li> </ul> <h2>August 3rd, 2015, Calculator Plugins, 15.8.3</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Calculating chemical properties for highlighted structures: it is possible to run the calculators for highlighted structures in MarvinSketch.</li> <li>Solubility results/plot is automatically updated when the molecule is modified on the canvas in MarvinSketch.</li> <li>New HLB node in KNIME is now available, see the KNIME <a href="https://chemaxon.com/forum/ftopic7632.html">release notes</a> for details.</li> </ul> <h2>July 20th, 2015, Calculator Plugins, 15.7.20</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for tautomerization: tautomer generation for molecules with explicit Hs wasn't working properly.</li> </ul> <h2>July 13th, 2015, Calculator Plugins, 15.7.13</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for rendering acidic/basic pK<sub>a</sub> values in the pK<sub>a</sub> Plugin: red/blue representation wasn't working.</li> </ul> <h2>June 29th, 2015, Calculator Plugins, 15.6.29</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfixes for tautomerization: various bugs in the tautomerization of the Standardizer KNIME node; tautomerization of indazole for its pK<sub>a</sub> calculation was incorrect.</li> <li>Bugfix for geometry optimization with MMFF94 forcefield in the <a href="calculators_geometrical-descriptors-plugin.md">Geometry Plugin</a></li> </ul> <h2>June 8th, 2015, Calculator Plugins, 15.6.8</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for the Tautomer Plugin: tautomerization of 4-hydroxycoumarin wasn't correct.</li> </ul> <h2>June 1st, 2015, Calculator Plugins, 15.6.1</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for the Tautomer Plugin: bad oxo-enol tautomerization of a molecule.</li> <li>Bugfix for the Tautomer Plugin: calculating dominant tautomer distribution in cxcalc didn't behave well for certain molecules.</li> </ul> <h2>May 18th, 2015, Calculator Plugins, 15.5.18</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Releasing the new HLB Predictor in MarvinSketch. See its documentation <a href="calculators_hlb-predictor.md">here</a>.</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for calculating pK<sub>a</sub> for carbanions. See the forum topic about the bug <a href="https://chemaxon.com/forum/ftopic13993.html">here</a>.</li> </ul> <h2>April 27th, 2015, Calculator Plugins, 15.4.27</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Releasing the new HLB Predictor in cxcalc, in API and in Chemical Term. See its documentation <a href="calculators_hlb-predictor.md">here</a>.</li> </ul> <h2>April 13th, 2015, Calculator Plugins, 15.4.13</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Improving and modifying the tautomerization options in the Tautomer Plugin. See its <a href="calculators_tautomer-generation-plugin.md">documentation</a> for details.</li> <li>Improving and modifying the calculation methods of the logP Plugin. See its <a href="calculators_logp-plugin.md">documentation</a> for details.</li> <li>Improving and modifying the calculation methods of the logD Plugin. See its <a href="calculators_logd-plugin.md">documentation</a> for details.</li> </ul> <h2>March 23rd, 2015, Calculator Plugins, 15.3.23</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugfix for the Solubility Plugin: plugin freezes in Marvin for compounds with hashed bond.</li> </ul> <h2>March 16th, 2015, Calculator Plugins, 15.3.16</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Fixes for the pK<sub>a</sub> plugin.</li> </ul> <h2>March 9th, 2015, Calculator Plugins, 15.3.9</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Fixes for the generic tautomer generation method of the Tautomer Plugin</li> </ul> <h2>February 16th, 2015, Calculator Plugins, 15.2.16</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Fixes for the canonical tautomer generation method of the Tautomer Plugin</li> </ul> <h2>February 9th, 2015, Calculator Plugins, 15.2.9</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Fixes for the Tautomer Plugin</li> </ul> <h2>February 2nd, 2015, Calculator Plugins, 15.2.2</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Functionality fixes for the Elemental Analysis Plugin</li> <li>Fixes for cyano compounds in the pK<sub>a</sub> Plugin</li> </ul> <h2>January 19th, 2015, Calculator Plugins, 15.1.19</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Minor fixes for the pK<sub>a</sub> and the Tautomer Plugin</li> </ul> <h2>January 5th, 2015, Calculator Plugins, 15.1.5</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Stiochiometry in chemical formulae is shown in subscripts. Subscripts are now correctly displayed in the Elemental Analysis Plugin.</li> </ul> <h2>December 15th, 2014, Calculator Plugins, 14.12.15</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>msdistr bugfix</li> <li>stereoisomer calculation bugfix</li> <li>Solubility Predictor: result view fix</li> </ul> <h2>December 8th, 2014, Calculator Plugins, 14.12.08</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Solubility node in KNIME is released</li> </ul> <h2>Bugfixes</h2> <ul> <li>Canonical tautomer generation bugfix</li> </ul> <h2>November 24th, 2014, Chemical Terms, 14.11.24</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Mass calculation from formula</li> </ul> <h2>November 17th, 2014: Calculator Plugins, 14.11.17</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Valence fix for S<sup>2-</sup></li> </ul> <h2>November 3rd, 2014: Calculator Plugins, 14.11.03</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>ADME predictors have been removed.</li> </ul> <p><strong>Bugfixes:</strong></p> <ul> <li>cxcalc minor issues fix</li> </ul> <h2>October 20th, 2014: Calculator Plugins, 14.10.20</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>logP/logD calculation improvements</li> </ul> <h2>October 13th, 2014: Calculator Plugins 14.10.13</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Option for setting the logS measurement unit in the Solubility Predictor is introduced (unit could not be set in MarvinSketch)</li> </ul> <h2>September 22nd, 2014: Calculator Plugins 14.9.22</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>Chemical Terms <em>stereoAnalysis()</em> function has been improved. See its <a href="calculators_stereo-analysis-calculating-stereo-descriptors.md">documentation</a> for details.</li> </ul> <h2>September 15th, 2014: Calculator Plugins 14.9.15</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New Solubility Predictor <a href="https://apidocs.chemaxon.com/jchem/doc/dev/java/api/com/chemaxon/calculations/solubility/SolubilityCalculator.html">API</a> has been released.</li> <li>Chemical Terms <a href="calculators_solubility-predictor.md">logS() function</a> has been improved.</li> </ul> <h2>August 18th, 2014: Calculator Plugins 14.8.18</h2> <p><strong>New features and improvements:</strong></p> <ul> <li>New mass spectrum calculation is introduced in the <a href="calculators_elemental-analysis-plugin.md">Elemental Analysis Plugin</a>.</li> <li><em>Grouped dot disconnected</em> formula type is added to the <a href="calculators_elemental-analysis-plugin.md">Elemental Analysis Plugin</a>.</li> </ul> <h2>August 11st, 2014: Calculator Plugins 14.8.11</h2> <p><strong>Bugfixes:</strong></p> <ul> <li>Bugs of the <em>reactant()</em> and the <em>product()</em> functions in Chemical Terms have been fixed.</li> <li>Option for setting the radius in the <a href="calculators_geometrical-descriptors-plugin.md">Geometry Plugin</a> has been removed.</li> </ul> <hr /> <h2>Please visit the <a href="marvin_history-of-changes.md">History of Changes page</a> of Marvin for changes related to older Calculator Plugins versions.</h2> </div> </div> </div> <larecipe-back-to-top></larecipe-back-to-top> </div> <script> window.config = []; </script> <script type="text/javascript"> if (localStorage.getItem('larecipeSidebar') == null) { localStorage.setItem('larecipeSidebar', !! 1); } </script> <script src="https://docs.chemaxon.com/js/app.js"></script> <script src="https://docs.chemaxon.com/js/jstree/jstree.min.js"></script> <script src="https://docs.chemaxon.com/vendor/fluidbox/js/jquery.fluidbox.min.js"></script> <script> window.usedSlugs = []; function slugify(str) { str = str.replace(/^\s+|\s+$/g, ''); str = str.toLowerCase(); var from = "脿谩茫盲芒猫茅毛锚矛铆茂卯貌贸枚么霉煤眉没帽莽路/_,:;"; var to = "aaaaaeeeeiiiioooouuuunc------"; for (var i = 0, l = from.length; i < l; i++) { str = str.replace(new RegExp(from.charAt(i), 'g'), to.charAt(i)); } str = str.replace(/[^a-z0-9 -]/g, '') .replace(/\s+/g, '-') .replace(/-+/g, '-'); window.usedSlugs.push(str); if (window.usedSlugs.indexOf(str) > -1) { var index = window.usedSlugs.filter(function (x) { return x === str; }).length - 1; if (index > 0) { str += '-' + index; } } return str; } $(function () { $.jstree.defaults.core.themes.dots = false; $.jstree.defaults.core.themes.icons = false; $.jstree.defaults.core.themes.stripes = false; $('.sidebar a').each(function () { var $a = $(this); $a.attr('title', $a.text()); }); $('.sidebar .menu').jstree(); $(".sidebar .menu").bind('ready.jstree', function (event, data) { $(".jstree > ul.jstree-container-ul > li.jstree-node .jstree-anchor").on('click', function (e) { $(this).closest('li.jstree-node').find('i:first').click(); e.preventDefault(); e.stopPropagation(); }); var $tree = $('.sidebar .menu').jstree(); var selected = Object.values($tree._model.data).filter(value => value.li_attr && value.li_attr.class === 'is-active'); if (selected.length === 0) { return; } $tree._open_to(selected[0].id); var $selectedTree = $('#' + selected[0].id).parentsUntil('.jstree-node.jstree-open:first').filter('.jstree-node:first'); $selectedTree.addClass('node-highlighted').addClass('node-highligted__level' + $selectedTree.attr('aria-level')); if ($('h2,h3').length > 2) { $('#' + selected[0].id).append('<div id="toc"></div>') // // $('h2').each(function (index, elem) { // $(elem).attr('id', slugify($(elem).text())); // }); // // $('h3').each(function (index, elem) { // var slug = slugify($(elem).prevAll('h2:first').text() + '-' + $(elem).text()); // // $(elem).attr('id', slug); // }); // tocbot.init({ // scrollSmoothDuration: 0, // orderedList: false, // scrollSmooth: false, // tocSelector: '#toc', // contentSelector: '.documentation', // headingSelector: 'h2, h3', // hasInnerContainers: true, // basePath: 'https://docs.chemaxon.com/display/docs/calculators_history-of-changes.md', // }); } }); $(".sidebar .menu").bind('select_node.jstree', function (node, children) { window.location = children.event.currentTarget.href; }); $('.documentation img').each(function (i, elem) { var $img = $(elem); $img.wrap('<a href="' + $img.attr('src') + '" fluidbox></a>'); }); $('[fluidbox]').fluidbox(); $('a[href*=".mp4"]').each(function () { var a_href = $(this).attr("href"); $(this).replaceWith("<video controls style='width:100%;'><source src=\"" + a_href + "\" type=\"video/mp4\"<p>Your browser doesn't support HTML5 video. 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