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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="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 href="representation_methods-deprecated-or-removed-in-version-6-2.md">Methods Deprecated or Removed in version 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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>NMR Predictor</h1> This manual gives a walk-through on how to use the NMR Predictor: <ul> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-introduction">Introduction</a> <ul> <li><a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-nmrpredictorquickhelp">NMR Predictor QuickHelp</a></li> </ul> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-nmrpredictor">NMR Predictor</a> <ul> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-overview">Overview</a> <ul> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-chemicalfeatures">Chemical features</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-guifeatures">GUI features</a> </li> </ul> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-usage">Usage</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-menusystem">Menu system</a> <ul> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-filemenufilemenu">File menu</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-editmenueditmenu">Edit menu</a> <ul> <li><a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-examples">Examples</a></li> </ul> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewmenuviewmenu">View menu</a> <ul> <li><a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-examples-1">Examples</a></li> </ul> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-helpmenuhelpmenu">Help menu</a> </li> </ul> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-toolbar">Toolbar</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-panels">Panels</a> <ul> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-mviewpanelmoleculeviewpanel">Molecule View Panel</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-tablechemshifttableofchemicalshifts">Table of Chemical Shifts</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-nmrspectrumpreviewpanel">NMR Spectrum Preview Panel</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-nmrspectrumdisplaypanel">NMR Spectrum Display Panel</a> </li> </ul> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-nmrpredictionpop-upmenu">NMR Prediction pop-up menu</a> </li> </ul> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-nmrspectrumviewer">NMR Spectrum Viewer</a> <ul> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewermenumenusystem">Menu system</a> <ul> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-filemenu">File menu</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewmenu">View menu</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-help">Help</a> </li> </ul> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewertbtoolbar">Toolbar</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewerpanelspanels">Panels</a> <ul> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-spectrumviewpanel">Spectrum View Panel</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-spectrumdisplaypanel">Spectrum Display Panel</a> </li> </ul> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewerstbarstatusbar">Status bar</a> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-nmrspectrumviewerpop-upmenu">NMR Spectrum Viewer Pop-up Menu</a> </li> </ul> </li> <li> <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-references">References</a> <a name="src-1806657-nmrpredictor-introduction"></a> </li> </ul> <h1>Introduction</h1> Predicting the NMR spectrum for a chemical compound can play an important role in structure validation and elucidation. The NMR Predictor is a standalone tool that can predict both 1H and 13C NMR spectra of organic compounds. <a name="src-1806657-nmrpredictor-nmrpredictorquickhelp"></a> <h2>NMR Predictor QuickHelp</h2> The <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-quickhelp">picture below</a> gives a quick overview on the capabilities of Chemaxon's NMR Predictor. <a name="src-1806657-nmrpredictor-quickhelp"></a> <img src="images/download/attachments/1806657/quick_help.png" alt="images/download/attachments/1806657/quick_help.png"/> Fig. 1 NMR Predictor QuickHelp <a name="src-1806657-nmrpredictor-nmrpredictor"></a> <h1>NMR Predictor</h1> <a name="src-1806657-nmrpredictor-overview"></a> <h2>Overview</h2> The NMR Predictor application is able to predict NMR spectra for standard organic molecules containing the most frequent atoms (molecules containing H, C, N, O, F, Cl, Br, I, P, S, Si, Se, B, Sn, Ge, Te and As atoms). The chemical shifts are estimated by a mixed HOSE- and linear model based on a topological description scheme and are in relation to the chemical shift of tetramethylsilane ( 未 (TMS)=0 ppm). 13C and 1H chemical shift training data were retrieved for training from the <a href="http://nmrshiftdb.nmr.uni-koeln.de/">NMRShift Database</a>. You can read more about the NMR chemical shift model <a href="calculators_nmr-model-prediction.md">here</a>. The NMR Predictor is integrated into MarvinSketch (you can reach it under the <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-nmrmenu">Calculations > NMR</a> menu), and contains three components to discover NMR spectra of molecules. <a name="src-1806657-nmrpredictor-nmrmenu"></a> <img src="images/download/attachments/1806657/nmr_00.png" alt="images/download/attachments/1806657/nmr_00.png"/> Fig. 2 The Calculations > NMR menu in MarvinSketch and its three components <blockquote> {info} NMR prediction is also accessible via <a href="calculators_cxcalc-command-line-tool.md">cxcalc</a> . To get started with the NMR Predictor via cxcalc, use the <pre><code>cxcalc nmr -h</code></pre> command. </blockquote> <a name="src-1806657-nmrpredictor-chemicalfeatures"></a> <h3>Chemical features</h3> The NMR Predictor has the following basic features: <ul> <li> Prediction of 13C and 1H NMR chemical shifts </li> <li> Spin-spin couplings are taken into account according to the first order approximation </li> <li> H-H, H-F and C-F couplings are considered during NMR spectrum calculation </li> <li> Diastereotopic protons are differentiated </li> <li> NMR Spectrum Viewer is able to display NMR spectra in JCAMP-DX format. <a name="src-1806657-nmrpredictor-guifeatures"></a> </li> </ul> <h3>GUI features</h3> The NMR Predictor graphical user interface (GUI) has the following features: <ul> <li> Export predicted spectrum to MOL file </li> <li> Export predicted spectrum to JCAMP-DX file and/or import JCAMP-DX (*.jdx) reference spectrum </li> <li> Create PDF file as a report of your prediction, containing molecule structure, predicted spectrum, and related tables </li> <li> Detached Copy to clipboard action for all predictor panels and tables is available </li> <li> Update molecule from MarvinSketch; </li> <li> Toggle between decoupled and coupled NMR spectrum </li> <li> <img src="images/download/attachments/1806657/hnmr_icon.png" alt="images/download/attachments/1806657/hnmr_icon.png"/> Toggle between explicit and implicit hydrogen display </li> <li> Select NMR prediction frequency from a predetermined list </li> <li> Add common organic solvent peaks to predicted spectrum </li> <li> Add tautomer peaks to predicted spectrum </li> <li> Restore default NMR predictor settings, e.g. prediction frequency, display and view options </li> <li> Display realistic or line NMR spectra </li> <li> Add atom indices or chemical shift values to signals as spectrum labels </li> <li> Display spectrum scale in ppm or Hz units </li> <li> Show integral curve to assign value to NMR spectrum signals </li> <li> Display legend on spectrum display panel </li> <li> Show local maximum values of reference spectrum </li> <li> Personalize the color management of NMR Predictor </li> <li> Set chart color uniquely </li> <li> When you click on a peak on spectrum display panel or on an atom on molecule preview panel, selection will move to and zoom in on the selected signal </li> <li> Choose multiplet selection mode: individual selection in case of overlapping multiplets is available </li> <li> Use various modes of zoom in on spectrum </li> <li> Find spectrum and molecule structure related information in Atom, Multiplet, and Coupling tables </li> <li> Show atom indices on molecule structure corresponding to the different multiplets </li> </ul> <blockquote> {info} Atoms of the input molecule and multiplets of the NMR spectrum are linked together. Upon selection of an atom the corresponding multiplet is highlighted and vice versa. A single NMR prediction is allowed to contain more molecules. </blockquote> <a name="src-1806657-nmrpredictor-usage"></a> <h2>Usage</h2> You can predict 13C NMR and 1H NMR spectra of organic molecules drawn in MarvinSketch using the Calculations > NMR menu: 1. Draw molecule in MarvinSketch. 1. Go to Calculations > NMR > and choose <pre><code> * *CNMR Prediction* to discover the predicted 13C NMR spectrum of the molecule, or * *HNMR Prediction* to discover the predicted 1H NMR spectrum of the molecule.</code></pre> 1. The predicted spectrum will open in CNMR Prediction window if you chose CNMR Prediction , and in <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-nmrpredwind">HNMR Prediction window</a> if you chose HNMR Prediction , respectively. <blockquote> {info} You can predict both spectra of the molecule in question, which will appear in separate windows. </blockquote> <a name="src-1806657-nmrpredictor-nmrpredwind"></a> <img src="images/download/attachments/1806657/nmr_01.jpg" alt="images/download/attachments/1806657/nmr_01.jpg" width="900"/> Fig. 3 HNMR Prediction result window and its parts Both NMR Prediction windows consist of a menu, toolbar, and four panels. The name of the window is displayed at the top left corner. At the bottom left corner of the status bar general information on the NMR prediction is shown, i.e. nucleus, measurement unit and prediction frequency. At the bottom right corner the coordinates of mouse cursor position on the NMR Spectrum Display Panel are shown. <blockquote> {info} Menu elements and panels of both 13C and 1H NMR Prediction windows are discussed together. Differences will be marked by the appropriate icon (<img src="images/download/attachments/1806657/cnmr_icon.png" alt="images/download/attachments/1806657/cnmr_icon.png"/> for CNMR Prediction, <img src="images/download/attachments/1806657/hnmr_icon.png" alt="images/download/attachments/1806657/hnmr_icon.png"/> for HNMR Prediction). </blockquote> <a name="src-1806657-nmrpredictor-menusystem"></a> <h2>Menu system</h2> The menu system contains <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-filemenu">File</a>, <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-editmenu">Edit</a>, <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-optionsmenu">Options</a>, <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewmenu">View</a> and <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-helpmenu">Help</a> menus. <a name="src-1806657-nmrpredictor-filemenufilemenu"></a> <h3><a name="src-1806657-nmrpredictor-filemenu"></a>File menu</h3> The File menu can be used to export spectra to files; to import spectrum of JCAMP-DX file format and superimpose it on predicted NMR spectrum; to remove the imported spectrum and to close the NMR Prediction result window. <ul> <li> File > <img src="images/download/attachments/1806657/nmr_pdf.png" alt="images/download/attachments/1806657/nmr_pdf.png"/> Export to PDF... : exports the molecule structure, predicted spectrum (full), and related tables to PDF file. You can select Keep view settings option on the export dialog panel to keep the actual view of spectrum during export. </li> <li> File > Export to JCAMP-DX... : exports predicted spectrum to JCAMP-DX (jdx) file format. </li> <li> File > Export to Molfile... : exports predicted spectrum to MOL format. You can export the predicted spectrum data to SDF file format. The SDF file will contain structure and NMR Spectrum fields. The NMR Spectrum field contains the relevant atom number (AN), value of chemical shift (v 未 ), unit of chemical shift (u 未 ), and multiplicity of the signal (M) in the following format: v 未 1;u 未 1,M1;AN1|v 未 2;u 未 2,M2;AN2|...|v 未 i;u 未 i,Mi;ANi. </li> <li> File > Import from JCAMP-DX : imports a spectrum in JCAMP-DX format. The imported spectrum will be superimposed on the predicted NMR spectrum. </li> <li> File > Remove Imported Spectrum : removes previously imported JCAMP-DX spectrum from NMR Spectrum Display Panel. </li> <li> File > Exit : closes NMR Prediction window. <a name="src-1806657-nmrpredictor-editmenueditmenu"></a> </li> </ul> <h3>Edit menu</h3> The Edit menu can be used to copy specific panels to clipboard and to update the molecule from MarvinSketch. You can also apply the right-click of your mouse on the proper panel to copy it to the clipboard. <ul> <li> Edit > Copy Spectrum : copies the actual view of Spectrum Display Panel to the clipboard. </li> <li> Edit > Copy Spectrum Preview : copies the actual view of Spectrum Preview Panel to the clipboard. </li> <li> Edit > Copy Molecule : copies the actual view of Molecule View Panel to the clipboard. </li> <li> Edit > Copy Multiplet Table : copies Multiple Table to the clipboard. </li> <li> Edit > Copy Atom Table : copies Atom Table to the clipboard. </li> <li> Edit > Copy Coupling Table : copies Coupling Table to the clipboard. Edit > Update Molecule : updates molecule on Molecule View Panel and the whole prediction at the same time. You can switch back to MarvinSketch window without closing NMR Prediction window; modify the molecule or draw a new molecule of which NMR spectrum you wish to predict. Switch back to NMR Prediction window and either select Update Molecule or click on the Update button on Molecule View Panel to refresh NMR prediction. </li> </ul> <a name="src-1806657-nmrpredictor-optionsmenu"></a>Options menu The Options menu can be used to set optional NMR prediction settings: <ul> <li> Options > <img src="images/download/attachments/1806657/nmr_couple.png" alt="images/download/attachments/1806657/nmr_couple.png"/>Spin-Spin Coupling : prediction considers spin-spin coupling; the result is splitting of signals into multiplets according to the interaction between two nuclei. </li> <li> Options > <img src="images/download/attachments/1806657/hnmr_icon.png" alt="images/download/attachments/1806657/hnmr_icon.png"/>Implicit Hydrogen Mode : hydrogens are displayed only on hetero and terminal atoms. Note If you switch off this mode: <ul> <li> all hydrogens will be visible on Molecule View Panel; </li> <li> atoms will be re-numbered on all corresponding panels; </li> <li> coupling table will be filled in with relevant data. </li> </ul> </li> <li> Options > NMR Prediction Frequency : sets the frequency of the NMR prediction. Select prediction frequency from the predetermined list. Prediction frequency influences the fine structure of the spectrum. </li> <li> Options > Add Solvent Peaks... : Adds NMR signal(s) of selected common organic solvent(s) to the predicted spectrum. Select solvents from the predetermined list and click OK. The signal(s) of selected solvent(s) will be added to the predicted spectrum. When spectrum labels are displayed, you can see the name of the solvent attached to the corresponding signal. We used the NMR shift data of common organic solvents in CDCl3 collected by <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-gottlieb">Gottlieb et al</a>. </li> <li> Options > Select Tautomers... : opens a dialog where tautomers of the relevant molecule are displayed. The major tautomer is automatically selected. The values of tautomer distributions are obtained from MarvinSketch's Dominant tautomer distribution calculation. You can select altogether 8 tautomers to add their signal(s) to the predicted spectrum. Check the upper right check box of the appropriate tautomer. The distribution of each tautomer has to be set before proceeding. When spectrum labels are displayed, the corresponding signals of the active tautomer can be seen on Spectrum Display Panel, while the tautomer peaks are signed according to their symbols. </li> <li> Options > Clear Tautomers : removes all selected tautomer peaks from predicted spectrum. </li> <li> Options > Reset Default Settings : resets zoom and the default Options, Color, and View settings of NMR predictor. This is for <ul> <li> CNMR Predictor: <ul> <li> NMR Prediction Frequency: 500 [125] MHz </li> <li> Spectrum Display: Realistic Spectrum </li> <li> Spectrum Labels: Chemical Shifts </li> <li> Measurement Unit: ppm </li> <li> Zoom Follows Selection: On </li> </ul> </li> <li> HNMR Predictor: <ul> <li> Spin-Spin Coupling: On </li> <li> Implicit Hydrogen Mode: On </li> <li> NMR Prediction Frequency: 500 MHz </li> <li> Spectrum Display: Realistic Spectrum </li> <li> Spectrum Labels: Chemical Shifts </li> <li> Measurement Unit: ppm </li> <li> Integral Curve: On </li> <li> Zoom Follows Selection: On <a name="src-1806657-nmrpredictor-examples"></a> </li> </ul> </li> </ul> </li> </ul> <h4>Examples</h4> Example #1 <a name="src-1806657-nmrpredictor-spinspincoup"></a>Toggle Spin-Spin Coupling: choose Options > Spin-Spin Coupling <img src="images/download/attachments/1806657/proton_coupling.png" alt="images/download/attachments/1806657/proton_coupling.png"/> Fig. 4 Spin-Spin coupling option effect on the prediction results Example #2 <a name="src-1806657-nmrpredictor-implicith"></a>Toggle Implicit Hydrogen Mode: choose Options > Implicit Hydrogen Mode Change default setting to: View > Spectrum Labels > Atom Numbers ; Zoom in on the certain spectrum region. <img src="images/download/attachments/1806657/implicith_crop.png" alt="images/download/attachments/1806657/implicith_crop.png"/> Fig. 5 Implicit Hydrogen Mode effect on the prediction <a name="src-1806657-nmrpredictor-viewmenuviewmenu"></a> <h3><a name="src-1806657-nmrpredictor-viewmenu"></a>View menu</h3> It is to select different display options related to the predicted spectrum and the molecule structure: <ul> <li> View > Spectrum Display : <ul> <li> <img src="images/download/attachments/1806657/nmr_realistic.png" alt="images/download/attachments/1806657/nmr_realistic.png"/> Realistic Spectrum : displays predicted spectrum in a realistic way. </li> <li> <img src="images/download/attachments/1806657/nmr_line.png" alt="images/download/attachments/1806657/nmr_line.png"/> Line Spectrum : predicted chemical shifts are presented by distinct lines with proper intensity. </li> </ul> </li> <li> View > Spectrum Labels : In order to assign signals and relevant atoms more easily, you can display the atom numbers or the chemical shift values of each signal on the NMR Spectrum Display an Molecule View Panels. Select: <ul> <li> <img src="images/download/attachments/1806657/peak_number.png" alt="images/download/attachments/1806657/peak_number.png"/> Atom Numbers to see atoms assigned to each signal and to display atom numbers on Molecule View Panel as well. </li> <li> <img src="images/download/attachments/1806657/peak_number.png" alt="images/download/attachments/1806657/peak_number.png"/> Chemical Shifts to see the exact chemical shift value of NMR signals on the NMR Spectrum Display Panel. </li> <li> <img src="images/download/attachments/1806657/peak_none.png" alt="images/download/attachments/1806657/peak_none.png"/> None to remove spectrum labels. </li> </ul> Note that you can display only one type of label at a time. </li> <li> View > Measurement Unit : the chemical shift of tetramethylsilane (TMS) is set to zero, and all other chemical shifts are predicted relative to it. The unit of display can be: <ul> <li> <img src="images/download/attachments/1806657/nmr_hz.png" alt="images/download/attachments/1806657/nmr_hz.png"/> Hz or </li> <li> <img src="images/download/attachments/1806657/nmr_ppm.png" alt="images/download/attachments/1806657/nmr_ppm.png"/> ppm. </li> </ul> </li> <li> View > <img src="images/download/attachments/1806657/nmr_integral.png" alt="images/download/attachments/1806657/nmr_integral.png"/> Integral Curve : displays integral curve on spectrum. Default setting is on . </li> <li> View > Display Legend : displays legend on Spectrum Display Panel. The legend contains information on different functions of Spectrum Display Panel. </li> <li> View > Reference Spectrum : It is an imported JCAMP-DX NMR spectrum that can be superimposed on the predicted NMR spectrum. <ul> <li> Display Shifts : If the imported JCAMP-DX file has "PEAKTABLE" property, the chemical shifts of the imported spectrum can be displayed. </li> <li> None : Remove chemical shift labels of the reference spectrum. View > Set Colors... : you can customize the color of the predicted spectrum, reference spectrum and selection. </li> </ul> </li> <li> View > <img src="images/download/attachments/1806657/nmr_zoomfs.png" alt="images/download/attachments/1806657/nmr_zoomfs.png"/>Zoom Follows Selection : If you select an exact atom on Molecule View Panel, or a signal on NMR Spectrum Display Panel, the appropriate signal is centered and zoomed in on NMR Spectrum Display Panel. </li> <li> View > <img src="images/download/attachments/1806657/nmr_selectim.png" alt="images/download/attachments/1806657/nmr_selectim.png"/>Select Individual Multiplets : In case of overlapping multiplets, this option enables highlighting individual multiplets. </li> <li> View > <img src="images/download/attachments/1806657/h_zoomin.png" alt="images/download/attachments/1806657/h_zoomin.png"/>Horizontal Zoom In : zooms in on spectrum in X-axis direction. </li> <li> View > <img src="images/download/attachments/1806657/h_zoomout.png" alt="images/download/attachments/1806657/h_zoomout.png"/>Horizontal Zoom Out : zooms out of spectrum in X-axis direction. </li> <li> View > <img src="images/download/attachments/1806657/v_zoomin.png" alt="images/download/attachments/1806657/v_zoomin.png"/>Vertical Zoom In : zooms in on spectrum in Y-axis direction. Note that the bottom of the selection window is fixed. </li> <li> View > <img src="images/download/attachments/1806657/v_zoomout.png" alt="images/download/attachments/1806657/v_zoomout.png"/>Vertical Zoom Out : zooms out of spectrum in Y-axis direction. Note that the bottom of the selection window is fixed. </li> <li> View > <img src="images/download/attachments/1806657/resetzoom.png" alt="images/download/attachments/1806657/resetzoom.png"/>Reset Zoom : displays the whole spectrum in both directions. </li> <li> View > <img src="images/download/attachments/1806657/scale_up.png" alt="images/download/attachments/1806657/scale_up.png"/>Scale Up Reference : increases intensity of imported reference spectrum. Active when reference spectrum is imported. </li> <li> View > <img src="images/download/attachments/1806657/scale_down.png" alt="images/download/attachments/1806657/scale_down.png"/>Scale Down Reference : decreases intensity of imported reference spectrum. Active when reference spectrum is imported. <a name="src-1806657-nmrpredictor-examples-1"></a> </li> </ul> <h4>Examples</h4> <a name="src-1806657-nmrpredictor-individualmp"></a>Selecting individual multiplets <img src="images/download/attachments/1806657/individualmp_crop.png" alt="images/download/attachments/1806657/individualmp_crop.png"/> Fig. 6 Selecting individual multiplets <a name="src-1806657-nmrpredictor-helpmenuhelpmenu"></a> <h3><a name="src-1806657-nmrpredictor-helpmenu"></a>Help menu</h3> There are two menu points that can help you get started with the NMR Predictor: <ul> <li> Help > <img src="images/download/attachments/1806657/help.png" alt="images/download/attachments/1806657/help.png"/>Quick Help </li> <li> Help > Help Contents <a name="src-1806657-nmrpredictor-toolbar"></a> </li> </ul> <h2>Toolbar</h2> You can use toolbar elements to access selected NMR Predictor menu items: <a name="src-1806657-nmrpredictor-toolbarelements"></a> <table> <thead> <tr> <th><img src="images/download/attachments/1806657/nmr_toolbar.png" alt="images/download/attachments/1806657/nmr_toolbar.png"/></th> <th></th> </tr> </thead> <tbody> <tr> <td><img src="images/download/attachments/1806657/nmr_pdf0.png" alt="images/download/attachments/1806657/nmr_pdf0.png"/></td> <td>Export to PDF...</td> </tr> <tr> <td><img src="images/download/attachments/1806657/nmr_specdisplay.png" alt="images/download/attachments/1806657/nmr_specdisplay.png"/></td> <td>Spectrum Display</td> </tr> <tr> <td><img src="images/download/attachments/1806657/nmr_labeldisplay.png" alt="images/download/attachments/1806657/nmr_labeldisplay.png"/></td> <td>Spectrum Labels</td> </tr> <tr> <td><img src="images/download/attachments/1806657/nmr_couple0.png" alt="images/download/attachments/1806657/nmr_couple0.png"/></td> <td>Spin-Spin Coupling</td> </tr> <tr> <td><img src="images/download/attachments/1806657/nmr_integral0.png" alt="images/download/attachments/1806657/nmr_integral0.png"/></td> <td>Integral Curve</td> </tr> <tr> <td><img src="images/download/attachments/1806657/nmr_unit.png" alt="images/download/attachments/1806657/nmr_unit.png"/></td> <td>Measurement Unit</td> </tr> <tr> <td><img src="images/download/attachments/1806657/nmr_zoomfs0.png" alt="images/download/attachments/1806657/nmr_zoomfs0.png"/></td> <td>Zoom Follows Selection</td> </tr> <tr> <td><img src="images/download/attachments/1806657/nmr_selectim0.png" alt="images/download/attachments/1806657/nmr_selectim0.png"/></td> <td>Select Individual Multiplets</td> </tr> <tr> <td><img src="images/download/attachments/1806657/h_zoomin0.png" alt="images/download/attachments/1806657/h_zoomin0.png"/></td> <td>Horizontal Zoom In</td> </tr> <tr> <td><img src="images/download/attachments/1806657/h_zoomout0.png" alt="images/download/attachments/1806657/h_zoomout0.png"/></td> <td>Horizontal Zoom Out</td> </tr> <tr> <td><img src="images/download/attachments/1806657/v_zoomin0.png" alt="images/download/attachments/1806657/v_zoomin0.png"/></td> <td>Vertical Zoom In</td> </tr> <tr> <td><img src="images/download/attachments/1806657/v_zoomout0.png" alt="images/download/attachments/1806657/v_zoomout0.png"/></td> <td>Vertical Zoom Out</td> </tr> <tr> <td><img src="images/download/attachments/1806657/resetzoom0.png" alt="images/download/attachments/1806657/resetzoom0.png"/></td> <td>Reset Zoom</td> </tr> <tr> <td><img src="images/download/attachments/1806657/scale_up0.png" alt="images/download/attachments/1806657/scale_up0.png"/></td> <td>Scale Up Reference</td> </tr> <tr> <td><img src="images/download/attachments/1806657/scale_down0.png" alt="images/download/attachments/1806657/scale_down0.png"/></td> <td>Scale Down Reference</td> </tr> <tr> <td><img src="images/download/attachments/1806657/help0.png" alt="images/download/attachments/1806657/help0.png"/></td> <td>Quick Help</td> </tr> </tbody> </table> Fig. 7 Toolbar elements of the NMR Predictor <a name="src-1806657-nmrpredictor-panels"></a> <h2>Panels</h2> NMR Prediction window contains the Molecule View Panel , the Table of Chemical Shifts, the NMR Spectrum Preview Panel and the NMR Spectrum Display Panel to present the predicted spectrum and to display selected features. <a name="src-1806657-nmrpredictor-mviewpanelmoleculeviewpanel"></a> <h3><a name="src-1806657-nmrpredictor-mviewpanel"></a>Molecule View Panel</h3> The Molecule View Panel displays the molecule that has to be drawn in MarvinSketch. Using the Ctrl button while the cursor is located in this panel, the view of molecule can be controlled: <ul> <li> Ctrl+Mouse scroll button zooms in/out on to the molecule </li> <li> Ctrl+Mouse dragging moves the molecule </li> </ul> If you select View > Spectrum Labels > Atom Numbers , atom numbers will appear on both the Molecule View Panel and the NMR Spectrum Display Panel . If you select View > Spectrum Labels > Chemical Shifts , chemical shift values of predicted multiplets will appear on both the Molecule View Panel and the NMR Spectrum Display Panel . If you have added tautomers to the predicted spectrum via the Select Tautomers... option, the layout of Molecule View Panel will change: the active tautomer is displayed on the panel. To go to the next/previous tautomer, click on the arrows next to the molecule. In the <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-fig-8">picture below</a> symbols T1, T2, ..., T n, mark the selected tautomers. Hover over to see tautomer structure in a pop-up window. Click on the symbol to make it active. <a name="src-1806657-nmrpredictor-fig-8"></a> <img src="images/download/attachments/1806657/moleculeviewpanel.png" alt="images/download/attachments/1806657/moleculeviewpanel.png"/> Fig. 8 Molecule View Panel with tautomer windows Click on the Update button after you have made any modifications on molecular structure in MarvinSketch and you want to predict the NMR spectrum of the new molecule. The effect is equal to using the Edit > Update Molecule action. <a name="src-1806657-nmrpredictor-tablechemshifttableofchemicalshifts"></a> <h3><a name="src-1806657-nmrpredictor-tablechemshift"></a>Table of Chemical Shifts</h3> The following tabs are available on this panel: <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-multiinf">Multiplet information</a> , <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-atominfo">Atom information</a> and <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-coupling">Coupling information</a> tabs.Table on all tabs contains data of the predicted spectrum in Multiplet or Atom point of view. Coupling table contains the calculated coupling constants when the Spin-Spin coupling option is selected. <a name="src-1806657-nmrpredictor-multiinf"></a> Multiplet information table has six columns, namely: Atom numbers, Chemical shift, Net intensity, Intensity pattern, Multiplet information, and Quality. You can sort data according to these columns. <ul> <li> Atom numbers are the numbers displayed on the molecule structure and are assigned automatically. </li> <li> Chemical shift values are displayed in the selected Measurement Unit. </li> <li> Net intensity is the integration value of the relevant signal. </li> <li> Intensity pattern describes the relative intensity of the multiplet elements. </li> <li> Multiplet information is the conventional one letter abbreviation of multiplicity, e.g.: s - singlet; d - doublet; t - triplet; ... </li> <li> Quality defines the prediction quality according to our validation method. Definitions: good, medium, rough. </li> </ul> <a name="src-1806657-nmrpredictor-atominfo"></a> Atom informationtable has five columns, namely: Atom number, Chemical shift, Net intensity, Multiplet information, and Quality. <ul> <li> Atom numbers are the numbers displayed on the molecule structure and are assigned automatically. </li> <li> Chemical shift values are displayed in the selected Measurement Unit. </li> <li> Net intensity is the integration value of the relevant signal. </li> <li> Multiplet information is the conventional one letter abbreviation of multiplicity, e.g.: s - singlet; d - doublet; t - triplet; ... </li> <li> Quality defines the prediction quality according to our validation method. Definitions: good, medium, rough. </li> </ul> <a name="src-1806657-nmrpredictor-coupling"></a> Coupling information table has four columns, namely: Atom 1, Atom 2, Value, and Quality. <ul> <li> Atom 1 and Atom 2 are the number of atoms that the coupling constant is connected to. </li> <li> The value of the coupling constant is displayed in Hz. </li> <li> Quality defines the prediction quality according to our validation method. Definitions: good, medium, rough. <a name="src-1806657-nmrpredictor-nmrspectrumpreviewpanel"></a> </li> </ul> <h3>NMR Spectrum Preview Panel</h3> The NMR Spectrum Preview Panel displays the whole predicted spectrum. You can zoom in and out on spectrum by using your mouse, toolbar zoom items or menu items: <ul> <li> If you want to zoom in on specific region of the spectrum, use left-click and drag on NMR Spectrum Preview Panel. The background of the selected region will turn to white, while unselected region of the spectrum will turn to grey. </li> <li> You can move the selection window by left-clicking into the middle of the selection window; hold mouse button while moving the selection, and release button to place it. </li> <li> You can resize the selection window if you grab-and-drag its yellow side frames (except bottom frame). <a name="src-1806657-nmrpredictor-nmrspectrumdisplaypanel"></a> </li> </ul> <h3>NMR Spectrum Display Panel</h3> The NMR Spectrum Display Panel displays the appropriate zoom region of the spectrum of the molecule presented on Molecule View Panel. Move your mouse pointer over the NMR Spectrum Display Panel and use mouse-wheel to zoom in and out on NMR spectrum along the X-axis. Using Ctrl+mouse-wheel will zoom in and out on NMR spectrum along the Y-axis. If you have added tautomers to the <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-fig">predicted spectrum</a> via Select Tautomers... option and Spectrum Labels are on, the inactive tautomer signals are marked according to their symbols (T1, T2, ...). <a name="src-1806657-nmrpredictor-fig-9"></a> <img src="images/download/attachments/1806657/sdp_tautomer.png" alt="images/download/attachments/1806657/sdp_tautomer.png"/> Fig. 9 NMR Spectrum Display Panel with tautomers <a name="src-1806657-nmrpredictor-nmrpredictionpop-upmenu"></a> <h2>NMR Prediction pop-up menu</h2> <img src="images/download/attachments/1806657/copyto_nmrpredict.png" alt="images/download/attachments/1806657/copyto_nmrpredict.png"/> Fig. 10 NMR Prediction pop-up menu Right-clicking on any panel pops up a menu with the following element: <ul> <li>Copy to clipboard : the panel in question will be copied to the clipboard. <a name="src-1806657-nmrpredictor-nmrspectrumviewer"></a></li> </ul> <h1>NMR Spectrum Viewer</h1> The <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-specviewer">NMR Spectrum Viewer</a> is part of the NMR Calculation group. It is able to display Nuclear Magnetic Resonance spectra saved in JCAMP-DX format (*.jdx). The opened spectrum can be zoomed in, exported to PDF, or simply copy-pasted as an image. The NMR Spectrum Viewer window consists of a <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewermenu">menu</a>,<a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewertb">toolbar</a>, <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewerpanels">two panels</a>, and a <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewerstbar">status bar</a>. <a name="src-1806657-nmrpredictor-specviewer"></a> <img src="images/download/attachments/1806657/nmrview.png" alt="images/download/attachments/1806657/nmrview.png"/> Fig. 11 The NMR Spectrum Viewer <a name="src-1806657-nmrpredictor-viewermenumenusystem"></a> <h2><a name="src-1806657-nmrpredictor-viewermenu"></a>Menu system</h2> The Menu contains File , View , and Help items. <a name="src-1806657-nmrpredictor-filemenu"></a> <h3>File menu</h3> <ul> <li> File > <img src="images/download/attachments/1806657/open.png" alt="images/download/attachments/1806657/open.png"/> Import from JCAMP-DX... : opens an NMR Spectrum in JCAMP-DX format to display it in NMR Spectrum Viewer. Clicking on this menu item will launch the Open dialog window. Select an NMR spectrum in JCAMP-DX format and click on Open . </li> <li> File > Exit : closes the application. <a name="src-1806657-nmrpredictor-viewmenu"></a> </li> </ul> <h3>View menu</h3> <ul> <li> View > Measurement Unit: displays NMR spectrum in one of the following units: <ul> <li> <img src="images/download/attachments/1806657/nmr_hz.png" alt="images/download/attachments/1806657/nmr_hz.png"/> Hz or; </li> <li> <img src="images/download/attachments/1806657/nmr_ppm.png" alt="images/download/attachments/1806657/nmr_ppm.png"/> ppm. </li> </ul> </li> <li> View > <img src="images/download/attachments/1806657/peak_shift.png" alt="images/download/attachments/1806657/peak_shift.png"/> Display Local Maximum Places: NMR Spectrum Viewer can display local maximum places as spectrum labels when the JCAMP-DX file contains <code>PEAKTABLE</code> information. </li> <li> View > <img src="images/download/attachments/1806657/h_zoomin.png" alt="images/download/attachments/1806657/h_zoomin.png"/> Horizontal Zoom In: zooms in on NMR Spectrum along the X-axis. </li> <li> View > <img src="images/download/attachments/1806657/h_zoomout.png" alt="images/download/attachments/1806657/h_zoomout.png"/> Horizontal Zoom Out: zooms out on NMR Spectrum along the X-axis. </li> <li> View > <img src="images/download/attachments/1806657/v_zoomin.png" alt="images/download/attachments/1806657/v_zoomin.png"/> Vertical Zoom In: zooms in on the NMR Spectrum along the Y-axis. </li> <li> View > <img src="images/download/attachments/1806657/v_zoomout.png" alt="images/download/attachments/1806657/v_zoomout.png"/> Vertical Zoom Out: zooms out on the NMR Spectrum along the Y-axis. </li> <li> View > <img src="images/download/attachments/1806657/resetzoom.png" alt="images/download/attachments/1806657/resetzoom.png"/> Reset Zoom: restores the spectrum zooming to full spectrum view. <a name="src-1806657-nmrpredictor-help"></a> </li> </ul> <h3>Help</h3> <ul> <li>Help > Help Contents: opens the help page in your browser. <a name="src-1806657-nmrpredictor-viewertbtoolbar"></a></li> </ul> <h2>Toolbar</h2> You can use <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-tbelements">toolbar elements</a> to access selected NMR Spectrum Viewer menu items. <a name="src-1806657-nmrpredictor-tbelements"></a> <table> <thead> <tr> <th><img src="images/download/attachments/1806657/nmrview_toolbar.png" alt="images/download/attachments/1806657/nmrview_toolbar.png"/></th> <th></th> </tr> </thead> <tbody> <tr> <td><img src="images/download/attachments/1806657/open0.png" alt="images/download/attachments/1806657/open0.png"/></td> <td>Import from JCAMP-DX...</td> </tr> <tr> <td><img src="images/download/attachments/1806657/peak_shift0.png" alt="images/download/attachments/1806657/peak_shift0.png"/></td> <td>Display Local Maximum Places</td> </tr> <tr> <td><img src="images/download/attachments/1806657/nmr_unit.png" alt="images/download/attachments/1806657/nmr_unit.png"/></td> <td>Measurement Unit</td> </tr> <tr> <td><img src="images/download/attachments/1806657/h_zoomin0.png" alt="images/download/attachments/1806657/h_zoomin0.png"/></td> <td>Horizontal Zoom In</td> </tr> <tr> <td><img src="images/download/attachments/1806657/h_zoomout0.png" alt="images/download/attachments/1806657/h_zoomout0.png"/></td> <td>Horizontal Zoom Out</td> </tr> <tr> <td><img src="images/download/attachments/1806657/v_zoomin0.png" alt="images/download/attachments/1806657/v_zoomin0.png"/></td> <td>Vertical Zoom In</td> </tr> <tr> <td><img src="images/download/attachments/1806657/v_zoomout0.png" alt="images/download/attachments/1806657/v_zoomout0.png"/></td> <td>Vertical Zoom Out</td> </tr> <tr> <td><img src="images/download/attachments/1806657/resetzoom0.png" alt="images/download/attachments/1806657/resetzoom0.png"/></td> <td>Reset Zoom</td> </tr> </tbody> </table> Fig. 12 Toolbar elements <a name="src-1806657-nmrpredictor-viewerpanelspanels"></a> <h2><a name="src-1806657-nmrpredictor-viewerpanels"></a>Panels</h2> Panels can be copied separately as images by right-clicking on the appropriate panel and selecting Copy to clipboard action. <a name="src-1806657-nmrpredictor-spectrumviewpanel"></a> <h3>Spectrum View Panel</h3> <a name="src-1806657-nmrpredictor-specviewpanel"></a> <img src="images/download/attachments/1806657/svpanel2.png" alt="images/download/attachments/1806657/svpanel2.png"/><img src="images/download/attachments/1806657/svpanel.png" alt="images/download/attachments/1806657/svpanel.png"/> Fig. 13 The Spectrum View Panel The <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-specviewpanel">Spectrum View Panel</a> displays the whole imported spectrum. <ul> <li> If you want to zoom in on specific region of the spectrum, use left-click and drag or ctrl + left-click and drag on the NMR Spectrum Preview Panel. The background of the selected region will be highlighted in white, while unselected region of the spectrum will turn to grey. </li> <li> You can move the selection window by left-clicking into the middle of the selection; hold mouse button while moving the selection, and release button to place it. </li> <li> You can resize the selection window if you grab-and-drag the yellow side frame around the highlighted area. <a name="src-1806657-nmrpredictor-spectrumdisplaypanel"></a> </li> </ul> <h3>Spectrum Display Panel</h3> <a name="src-1806657-nmrpredictor-specdisppanel"></a> <img src="images/download/attachments/1806657/sdpanel.png" alt="images/download/attachments/1806657/sdpanel.png"/> Fig. 14 The Spectrum Display Panel The Spectrum Display Panel displays the appropriate zoom region of the spectrum. Move your mouse pointer over the NMR Spectrum Display Panel and use mouse-wheel to zoom in and out horizontally, Ctrl+mouse-wheel to zoom in and out verically on the NMR spectrum. <a name="src-1806657-nmrpredictor-viewerstbarstatusbar"></a> <h2><a name="src-1806657-nmrpredictor-viewerstbar"></a>Status bar</h2> The <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-statusbar">status bar</a> of NMR Spectrum Viewer displays the X and Y coordinates of mouse cursor position, and the following data get stored in the opened in a JCAMP-DX file: <ul> <li> Nucleus; </li> <li> Frequency, </li> <li> Owner; </li> <li> File. </li> </ul> <a name="src-1806657-nmrpredictor-statusbar"></a> <img src="images/download/attachments/1806657/nmr_statusbar.png" alt="images/download/attachments/1806657/nmr_statusbar.png"/> Fig. 15 The NMR Viewer status bar <a name="src-1806657-nmrpredictor-nmrspectrumviewerpop-upmenu"></a> <h2>NMR Spectrum Viewer Pop-up Menu</h2> <a name="src-1806657-nmrpredictor-viewercptocb"></a> <img src="images/download/attachments/1806657/copyto_nmrviewer.png" alt="images/download/attachments/1806657/copyto_nmrviewer.png"/> Fig. 15 Copy to clipboard action in the NMR Spectrum Viewer panel Right-clicking on any panel pops up a <a href="/display/docs/calculators_nmr-predictor.md#src-1806657-nmrpredictor-viewercptocb">menu</a> with the following element: <ul> <li>Copy to clipboard : The panel in question will be copied to the clipboard. <a name="src-1806657-nmrpredictor-references"></a></li> </ul> <h1>References</h1> <a name="src-1806657-nmrpredictor-gottlieb"></a>Gottlieb, H.E.; Kotlyar, V.; Nudelman, A. J. Org. 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