drug-discovery · GitHub Topics

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0v-2a1 1 0 0 1 1-1Zm-5 0a1 1 0 0 1 1 1v2a1 1 0 0 1-2 0v-2a1 1 0 0 1 1-1Z"></path> </svg> <div> <div class="color-fg-default h4">GitHub Copilot</div> Write better code with AI </div> </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary d-flex flex-items-center Link--has-description pb-lg-3" data-analytics-event="{"location":"navbar","action":"security","context":"product","tag":"link","label":"security_link_product_navbar"}" href="https://github.com/features/security"> <svg aria-hidden="true" height="24" viewBox="0 0 24 24" version="1.1" width="24" data-view-component="true" class="octicon octicon-shield-check color-fg-subtle mr-3"> <path d="M16.53 9.78a.75.75 0 0 0-1.06-1.06L11 13.19l-1.97-1.97a.75.75 0 0 0-1.06 1.06l2.5 2.5a.75.75 0 0 0 1.06 0l5-5Z"></path><path d="m12.54.637 8.25 2.675A1.75 1.75 0 0 1 22 4.976V10c0 6.19-3.771 10.704-9.401 12.83a1.704 1.704 0 0 1-1.198 0C5.77 20.705 2 16.19 2 10V4.976c0-.758.489-1.43 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js-header-menu-item"> <button type="button" class="HeaderMenu-link border-0 width-full width-lg-auto px-0 px-lg-2 py-lg-2 no-wrap d-flex flex-items-center flex-justify-between js-details-target" aria-expanded="false"> Solutions <svg opacity="0.5" aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-chevron-down HeaderMenu-icon ml-1"> <path d="M12.78 5.22a.749.749 0 0 1 0 1.06l-4.25 4.25a.749.749 0 0 1-1.06 0L3.22 6.28a.749.749 0 1 1 1.06-1.06L8 8.939l3.72-3.719a.749.749 0 0 1 1.06 0Z"></path> </svg> </button> <div class="HeaderMenu-dropdown dropdown-menu rounded m-0 p-0 pt-2 pt-lg-4 position-relative position-lg-absolute left-0 left-lg-n3 d-lg-flex flex-wrap dropdown-menu-wide"> <div class="HeaderMenu-column px-lg-4 border-lg-right mb-4 mb-lg-0 pr-lg-7"> <div class="border-bottom pb-3 pb-lg-0 border-lg-bottom-0 pb-lg-3 mb-3 mb-lg-0"> <span class="d-block h4 color-fg-default my-1" id="solutions-by-company-size-heading">By company size</span> <ul class="list-style-none f5" aria-labelledby="solutions-by-company-size-heading"> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"enterprises","context":"solutions","tag":"link","label":"enterprises_link_solutions_navbar"}" href="https://github.com/enterprise"> Enterprises </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"small_and_medium_teams","context":"solutions","tag":"link","label":"small_and_medium_teams_link_solutions_navbar"}" href="https://github.com/team"> Small and medium teams </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"startups","context":"solutions","tag":"link","label":"startups_link_solutions_navbar"}" href="https://github.com/enterprise/startups"> Startups </a></li> </ul> </div> <div class="border-bottom pb-3 pb-lg-0 border-lg-bottom-0"> <span class="d-block h4 color-fg-default my-1" id="solutions-by-use-case-heading">By use case</span> <ul class="list-style-none f5" aria-labelledby="solutions-by-use-case-heading"> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"devsecops","context":"solutions","tag":"link","label":"devsecops_link_solutions_navbar"}" href="/solutions/use-case/devsecops"> DevSecOps </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"devops","context":"solutions","tag":"link","label":"devops_link_solutions_navbar"}" href="/solutions/use-case/devops"> DevOps </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"ci_cd","context":"solutions","tag":"link","label":"ci_cd_link_solutions_navbar"}" href="/solutions/use-case/ci-cd"> CI/CD </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"view_all_use_cases","context":"solutions","tag":"link","label":"view_all_use_cases_link_solutions_navbar"}" href="/solutions/use-case"> View all use cases </a></li> </ul> </div> </div> <div class="HeaderMenu-column px-lg-4"> <div class="border-bottom pb-3 pb-lg-0 border-lg-bottom-0"> <span class="d-block h4 color-fg-default my-1" id="solutions-by-industry-heading">By industry</span> <ul class="list-style-none f5" aria-labelledby="solutions-by-industry-heading"> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"healthcare","context":"solutions","tag":"link","label":"healthcare_link_solutions_navbar"}" href="/solutions/industry/healthcare"> Healthcare </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"financial_services","context":"solutions","tag":"link","label":"financial_services_link_solutions_navbar"}" href="/solutions/industry/financial-services"> Financial services </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"manufacturing","context":"solutions","tag":"link","label":"manufacturing_link_solutions_navbar"}" href="/solutions/industry/manufacturing"> Manufacturing </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"government","context":"solutions","tag":"link","label":"government_link_solutions_navbar"}" href="/solutions/industry/government"> Government </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"view_all_industries","context":"solutions","tag":"link","label":"view_all_industries_link_solutions_navbar"}" href="/solutions/industry"> View all industries </a></li> </ul> </div> </div> <div class="HeaderMenu-trailing-link rounded-bottom-2 flex-shrink-0 mt-lg-4 px-lg-4 py-4 py-lg-3 f5 text-semibold"> <a href="/solutions"> View all solutions <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-chevron-right HeaderMenu-trailing-link-icon"> <path d="M6.22 3.22a.75.75 0 0 1 1.06 0l4.25 4.25a.75.75 0 0 1 0 1.06l-4.25 4.25a.751.751 0 0 1-1.042-.018.751.751 0 0 1-.018-1.042L9.94 8 6.22 4.28a.75.75 0 0 1 0-1.06Z"></path> </svg> </a> </div> </div> </li> <li class="HeaderMenu-item position-relative flex-wrap flex-justify-between flex-items-center d-block d-lg-flex flex-lg-nowrap flex-lg-items-center js-details-container js-header-menu-item"> <button type="button" class="HeaderMenu-link border-0 width-full width-lg-auto px-0 px-lg-2 py-lg-2 no-wrap d-flex flex-items-center flex-justify-between js-details-target" aria-expanded="false"> Resources <svg opacity="0.5" aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-chevron-down HeaderMenu-icon ml-1"> <path d="M12.78 5.22a.749.749 0 0 1 0 1.06l-4.25 4.25a.749.749 0 0 1-1.06 0L3.22 6.28a.749.749 0 1 1 1.06-1.06L8 8.939l3.72-3.719a.749.749 0 0 1 1.06 0Z"></path> </svg> </button> <div class="HeaderMenu-dropdown dropdown-menu rounded m-0 p-0 pt-2 pt-lg-4 position-relative position-lg-absolute left-0 left-lg-n3 pb-2 pb-lg-4 d-lg-flex flex-wrap dropdown-menu-wide"> <div class="HeaderMenu-column px-lg-4 border-lg-right mb-4 mb-lg-0 pr-lg-7"> <div class="border-bottom pb-3 pb-lg-0 border-lg-bottom-0"> <span class="d-block h4 color-fg-default my-1" id="resources-topics-heading">Topics</span> <ul class="list-style-none f5" aria-labelledby="resources-topics-heading"> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"ai","context":"resources","tag":"link","label":"ai_link_resources_navbar"}" href="/resources/articles/ai"> AI </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"devops","context":"resources","tag":"link","label":"devops_link_resources_navbar"}" href="/resources/articles/devops"> DevOps </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"security","context":"resources","tag":"link","label":"security_link_resources_navbar"}" href="/resources/articles/security"> Security </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"software_development","context":"resources","tag":"link","label":"software_development_link_resources_navbar"}" href="/resources/articles/software-development"> Software Development </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"view_all","context":"resources","tag":"link","label":"view_all_link_resources_navbar"}" href="/resources/articles"> View all </a></li> </ul> </div> </div> <div class="HeaderMenu-column px-lg-4"> <div class="border-bottom pb-3 pb-lg-0 border-lg-bottom-0 border-bottom-0"> <span class="d-block h4 color-fg-default my-1" id="resources-explore-heading">Explore</span> <ul class="list-style-none f5" aria-labelledby="resources-explore-heading"> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary Link--external" target="_blank" data-analytics-event="{"location":"navbar","action":"learning_pathways","context":"resources","tag":"link","label":"learning_pathways_link_resources_navbar"}" href="https://resources.github.com/learn/pathways"> Learning Pathways <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-link-external HeaderMenu-external-icon color-fg-subtle"> <path d="M3.75 2h3.5a.75.75 0 0 1 0 1.5h-3.5a.25.25 0 0 0-.25.25v8.5c0 .138.112.25.25.25h8.5a.25.25 0 0 0 .25-.25v-3.5a.75.75 0 0 1 1.5 0v3.5A1.75 1.75 0 0 1 12.25 14h-8.5A1.75 1.75 0 0 1 2 12.25v-8.5C2 2.784 2.784 2 3.75 2Zm6.854-1h4.146a.25.25 0 0 1 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.25.25v4.146a.25.25 0 0 1-.427.177L13.03 4.03 9.28 7.78a.751.751 0 0 1-1.042-.018.751.751 0 0 1-.018-1.042l3.75-3.75-1.543-1.543A.25.25 0 0 1 10.604 1Z"></path> </svg> </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"customer_stories","context":"resources","tag":"link","label":"customer_stories_link_resources_navbar"}" href="https://github.com/customer-stories"> Customer Stories </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary Link--external" target="_blank" data-analytics-event="{"location":"navbar","action":"partners","context":"resources","tag":"link","label":"partners_link_resources_navbar"}" href="https://partner.github.com"> Partners <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-link-external HeaderMenu-external-icon color-fg-subtle"> <path d="M3.75 2h3.5a.75.75 0 0 1 0 1.5h-3.5a.25.25 0 0 0-.25.25v8.5c0 .138.112.25.25.25h8.5a.25.25 0 0 0 .25-.25v-3.5a.75.75 0 0 1 1.5 0v3.5A1.75 1.75 0 0 1 12.25 14h-8.5A1.75 1.75 0 0 1 2 12.25v-8.5C2 2.784 2.784 2 3.75 2Zm6.854-1h4.146a.25.25 0 0 1 .25.25v4.146a.25.25 0 0 1-.427.177L13.03 4.03 9.28 7.78a.751.751 0 0 1-1.042-.018.751.751 0 0 1-.018-1.042l3.75-3.75-1.543-1.543A.25.25 0 0 1 10.604 1Z"></path> </svg> </a></li> </ul> </div> </div> </div> </li> <li class="HeaderMenu-item position-relative flex-wrap flex-justify-between flex-items-center d-block d-lg-flex flex-lg-nowrap flex-lg-items-center js-details-container js-header-menu-item"> <button type="button" class="HeaderMenu-link border-0 width-full width-lg-auto px-0 px-lg-2 py-lg-2 no-wrap d-flex flex-items-center flex-justify-between js-details-target" aria-expanded="false"> Open Source <svg opacity="0.5" aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-chevron-down HeaderMenu-icon ml-1"> <path d="M12.78 5.22a.749.749 0 0 1 0 1.06l-4.25 4.25a.749.749 0 0 1-1.06 0L3.22 6.28a.749.749 0 1 1 1.06-1.06L8 8.939l3.72-3.719a.749.749 0 0 1 1.06 0Z"></path> </svg> </button> <div class="HeaderMenu-dropdown dropdown-menu rounded m-0 p-0 pt-2 pt-lg-4 position-relative position-lg-absolute left-0 left-lg-n3 pb-2 pb-lg-4 px-lg-4"> <div class="HeaderMenu-column"> <div class="border-bottom pb-3 pb-lg-0 pb-lg-3 mb-3 mb-lg-0 mb-lg-3"> <ul class="list-style-none f5" > <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary d-flex flex-items-center Link--has-description" data-analytics-event="{"location":"navbar","action":"github_sponsors","context":"open_source","tag":"link","label":"github_sponsors_link_open_source_navbar"}" href="/sponsors"> <div> <div class="color-fg-default h4">GitHub Sponsors</div> Fund open source developers </div> </a></li> </ul> </div> <div class="border-bottom pb-3 pb-lg-0 pb-lg-3 mb-3 mb-lg-0 mb-lg-3"> <ul class="list-style-none f5" > <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary d-flex flex-items-center Link--has-description" data-analytics-event="{"location":"navbar","action":"the_readme_project","context":"open_source","tag":"link","label":"the_readme_project_link_open_source_navbar"}" href="https://github.com/readme"> <div> <div class="color-fg-default h4">The ReadME Project</div> GitHub community articles </div> </a></li> </ul> </div> <div class="border-bottom pb-3 pb-lg-0 border-bottom-0"> <span class="d-block h4 color-fg-default my-1" id="open-source-repositories-heading">Repositories</span> <ul class="list-style-none f5" aria-labelledby="open-source-repositories-heading"> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"topics","context":"open_source","tag":"link","label":"topics_link_open_source_navbar"}" href="https://github.com/topics"> Topics </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"trending","context":"open_source","tag":"link","label":"trending_link_open_source_navbar"}" href="https://github.com/trending"> Trending </a></li> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary" data-analytics-event="{"location":"navbar","action":"collections","context":"open_source","tag":"link","label":"collections_link_open_source_navbar"}" href="https://github.com/collections"> Collections </a></li> </ul> </div> </div> </div> </li> <li class="HeaderMenu-item position-relative flex-wrap flex-justify-between flex-items-center d-block d-lg-flex flex-lg-nowrap flex-lg-items-center js-details-container js-header-menu-item"> <button type="button" class="HeaderMenu-link border-0 width-full width-lg-auto px-0 px-lg-2 py-lg-2 no-wrap d-flex flex-items-center flex-justify-between js-details-target" aria-expanded="false"> Enterprise <svg opacity="0.5" aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-chevron-down HeaderMenu-icon ml-1"> <path d="M12.78 5.22a.749.749 0 0 1 0 1.06l-4.25 4.25a.749.749 0 0 1-1.06 0L3.22 6.28a.749.749 0 1 1 1.06-1.06L8 8.939l3.72-3.719a.749.749 0 0 1 1.06 0Z"></path> </svg> </button> <div class="HeaderMenu-dropdown dropdown-menu rounded m-0 p-0 pt-2 pt-lg-4 position-relative position-lg-absolute left-0 left-lg-n3 pb-2 pb-lg-4 px-lg-4"> <div class="HeaderMenu-column"> <div class="border-bottom pb-3 pb-lg-0 pb-lg-3 mb-3 mb-lg-0 mb-lg-3"> <ul class="list-style-none f5" > <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary d-flex flex-items-center Link--has-description" data-analytics-event="{"location":"navbar","action":"enterprise_platform","context":"enterprise","tag":"link","label":"enterprise_platform_link_enterprise_navbar"}" href="/enterprise"> <svg aria-hidden="true" height="24" viewBox="0 0 24 24" version="1.1" width="24" data-view-component="true" class="octicon octicon-stack color-fg-subtle mr-3"> <path d="M11.063 1.456a1.749 1.749 0 0 1 1.874 0l8.383 5.316a1.751 1.751 0 0 1 0 2.956l-8.383 5.316a1.749 1.749 0 0 1-1.874 0L2.68 9.728a1.751 1.751 0 0 1 0-2.956Zm1.071 1.267a.25.25 0 0 0-.268 0L3.483 8.039a.25.25 0 0 0 0 .422l8.383 5.316a.25.25 0 0 0 .268 0l8.383-5.316a.25.25 0 0 0 0-.422Z"></path><path d="M1.867 12.324a.75.75 0 0 1 1.035-.232l8.964 5.685a.25.25 0 0 0 .268 0l8.964-5.685a.75.75 0 0 1 .804 1.267l-8.965 5.685a1.749 1.749 0 0 1-1.874 0l-8.965-5.685a.75.75 0 0 1-.231-1.035Z"></path><path d="M1.867 16.324a.75.75 0 0 1 1.035-.232l8.964 5.685a.25.25 0 0 0 .268 0l8.964-5.685a.75.75 0 0 1 .804 1.267l-8.965 5.685a1.749 1.749 0 0 1-1.874 0l-8.965-5.685a.75.75 0 0 1-.231-1.035Z"></path> </svg> <div> <div class="color-fg-default h4">Enterprise platform</div> AI-powered developer platform </div> </a></li> </ul> </div> <div class="border-bottom pb-3 pb-lg-0 border-bottom-0"> <span class="d-block h4 color-fg-default my-1" id="enterprise-available-add-ons-heading">Available add-ons</span> <ul class="list-style-none f5" aria-labelledby="enterprise-available-add-ons-heading"> <li> <a class="HeaderMenu-dropdown-link d-block no-underline position-relative py-2 Link--secondary d-flex flex-items-center Link--has-description pb-lg-3" data-analytics-event="{"location":"navbar","action":"advanced_security","context":"enterprise","tag":"link","label":"advanced_security_link_enterprise_navbar"}" href="https://github.com/enterprise/advanced-security"> <svg aria-hidden="true" height="24" viewBox="0 0 24 24" version="1.1" width="24" data-view-component="true" class="octicon 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Overlay-footer--alignEnd"> <button data-close-dialog-id="feedback-dialog" type="button" data-view-component="true" class="btn"> Cancel </button> <button form="code-search-feedback-form" data-action="click:qbsearch-input#submitFeedback" type="submit" data-view-component="true" class="btn-primary btn"> Submit feedback </button> </div> </dialog></dialog-helper> <custom-scopes data-target="qbsearch-input.customScopesManager"> <dialog-helper> <dialog data-target="custom-scopes.customScopesModalDialog" data-action="close:qbsearch-input#handleDialogClose cancel:qbsearch-input#handleDialogClose" id="custom-scopes-dialog" aria-modal="true" aria-labelledby="custom-scopes-dialog-title" aria-describedby="custom-scopes-dialog-description" data-view-component="true" class="Overlay Overlay-whenNarrow Overlay--size-medium Overlay--motion-scaleFade Overlay--disableScroll"> <div data-view-component="true" class="Overlay-header Overlay-header--divided"> <div class="Overlay-headerContentWrap"> <div 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maxlength="50"> <input type="hidden" data-csrf="true" value="17MQ8nS23nxkr/F+idOuPzKIyymrP2sTNu3Jkru9Zc3aCMbVLOraB+t40U8hicUtuvb4fNw1Z/jsgrnOMTHYuw==" /> </auto-check> </div> <div class="form-group"> <label for="custom_scope_query">Query</label> <input type="text" name="custom_scope_query" id="custom_scope_query" data-target="custom-scopes.customScopesQueryField" class="form-control" autocomplete="off" placeholder="(repo:mona/a OR repo:mona/b) AND lang:python" required maxlength="500"> </div> <p class="text-small color-fg-muted"> To see all available qualifiers, see our <a class="Link--inTextBlock" href="https://docs.github.com/search-github/github-code-search/understanding-github-code-search-syntax">documentation</a>. </p> </form> </div> <div data-target="custom-scopes.manageCustomScopesForm"> <div data-target="custom-scopes.list"></div> </div> </div> </scrollable-region> <div data-view-component="true" class="Overlay-footer Overlay-footer--alignEnd Overlay-footer--divided"> <button 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1.06l-7.25 7.25a.75.75 0 0 1-1.06 0L2.22 9.28a.751.751 0 0 1 .018-1.042.751.751 0 0 1 1.042-.018L6 10.94l6.72-6.72a.75.75 0 0 1 1.06 0Z"></path> </svg> <span class="select-menu-item-text d-flex flex-justify-between" data-menu-button-text> JavaScript <span>16</span> </span> </a> <a class="select-menu-item" role="menuitemradio" href="https://github.com/topics/drug-discovery?l=r" aria-checked="false"> <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-check select-menu-item-icon"> <path d="M13.78 4.22a.75.75 0 0 1 0 1.06l-7.25 7.25a.75.75 0 0 1-1.06 0L2.22 9.28a.751.751 0 0 1 .018-1.042.751.751 0 0 1 1.042-.018L6 10.94l6.72-6.72a.75.75 0 0 1 1.06 0Z"></path> </svg> <span class="select-menu-item-text d-flex flex-justify-between" data-menu-button-text> R <span>16</span> </span> </a> <a class="select-menu-item" role="menuitemradio" href="https://github.com/topics/drug-discovery?l=c%2B%2B" aria-checked="false"> <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-check select-menu-item-icon"> <path d="M13.78 4.22a.75.75 0 0 1 0 1.06l-7.25 7.25a.75.75 0 0 1-1.06 0L2.22 9.28a.751.751 0 0 1 .018-1.042.751.751 0 0 1 1.042-.018L6 10.94l6.72-6.72a.75.75 0 0 1 1.06 0Z"></path> </svg> <span class="select-menu-item-text d-flex flex-justify-between" data-menu-button-text> C++ <span>13</span> </span> </a> <a class="select-menu-item" role="menuitemradio" href="https://github.com/topics/drug-discovery?l=matlab" aria-checked="false"> <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-check select-menu-item-icon"> <path d="M13.78 4.22a.75.75 0 0 1 0 1.06l-7.25 7.25a.75.75 0 0 1-1.06 0L2.22 9.28a.751.751 0 0 1 .018-1.042.751.751 0 0 1 1.042-.018L6 10.94l6.72-6.72a.75.75 0 0 1 1.06 0Z"></path> </svg> <span class="select-menu-item-text d-flex flex-justify-between" data-menu-button-text> MATLAB <span>5</span> </span> </a> <a class="select-menu-item" role="menuitemradio" href="https://github.com/topics/drug-discovery?l=css" aria-checked="false"> <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-check select-menu-item-icon"> <path d="M13.78 4.22a.75.75 0 0 1 0 1.06l-7.25 7.25a.75.75 0 0 1-1.06 0L2.22 9.28a.751.751 0 0 1 .018-1.042.751.751 0 0 1 1.042-.018L6 10.94l6.72-6.72a.75.75 0 0 1 1.06 0Z"></path> </svg> <span class="select-menu-item-text d-flex flex-justify-between" data-menu-button-text> CSS <span>4</span> </span> </a> <a class="select-menu-item" role="menuitemradio" href="https://github.com/topics/drug-discovery?l=rust" aria-checked="false"> <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-check select-menu-item-icon"> <path d="M13.78 4.22a.75.75 0 0 1 0 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title="Topic: paddlepaddle" href="/topics/paddlepaddle" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> paddlepaddle </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":940558,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="42b271f8dc574a13be8b976d2b015be3456c380f1385c9d35fc41560761aab00" title="Topic: tensorflow2" href="/topics/tensorflow2" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> tensorflow2 </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1698442,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="30845c5c985e7588cf249a553cf413878bd50e793c6d2b5888e3d7bb46731a5e" title="Topic: large-language-models" href="/topics/large-language-models" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> large-language-models </a> </div> <div class="p-3"> <ul class="d-flex f6 list-style-none color-fg-muted"> <li class="mr-4"> Updated <relative-time datetime="2024-08-12T14:01:29Z" class="no-wrap">Aug 12, 2024</relative-time> </li> <li class="mr-4"> <span class="f6 my-1 ml-0"> <span class="repo-language-color" style="background-color: #DA5B0B"></span> <span itemprop="programmingLanguage">Jupyter Notebook</span> </span> </li> </ul> </div> </div> </article> <article class="border rounded color-shadow-small color-bg-subtle my-4"> <div class="px-3"> <div class="d-flex flex-justify-between flex-items-start flex-wrap gap-2 my-3"> <div class="d-flex flex-1"> <span style="margin-top:2px"> <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" 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data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":2169,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="978f05cbbbada36f140f3ea5ceb11549d4714b96fdaffdefb810f11702e78c31" title="Topic: machine-learning" href="/topics/machine-learning" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> machine-learning </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":7482,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="7ed8d38be9e1f6c251c7042860574fa0ff147229cf15f99d275919ddf3071a43" title="Topic: bioinformatics" href="/topics/bioinformatics" data-view-component="true" class="topic-tag topic-tag-link 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data-hydro-click-hmac="b0687e28eb051e73d6d22bc9f942e781f8667c2f5f4e59b81b02000a39fb9321" title="Topic: drug-discovery" href="/topics/drug-discovery" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-discovery </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":119062,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="e6d7b8bc08c9e24334c50067d548308db912d5e84c7886a3e39b5d38f3961d26" title="Topic: datasets" href="/topics/datasets" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> datasets </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":382015,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="967ae13d2cc06180141d38b90d1157179d7c9da99dfd9c7cccf8df1d3f39f930" title="Topic: precision-medicine" href="/topics/precision-medicine" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> precision-medicine </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":520104,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="3d511067ebac0350ff04782dd8fa87e7d69b54682c0c5b5c51b5c617d92e79d4" title="Topic: biotech" href="/topics/biotech" data-view-component="true" class="topic-tag topic-tag-link Link 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(Bioinformatics)</p> </div> <div class="d-flex flex-wrap border-bottom color-border-muted px-3 pt-2 pb-2"> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":7482,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="7ed8d38be9e1f6c251c7042860574fa0ff147229cf15f99d275919ddf3071a43" title="Topic: bioinformatics" href="/topics/bioinformatics" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> bioinformatics </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":9290,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="32fae2a786ae55528ca156744e3a18bccedbc12f79a1fba23b0d492b10e25af4" title="Topic: deep-learning" href="/topics/deep-learning" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> deep-learning </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":12118,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="8404a36264e48c72158d603f90e00c2e292b944784545919c6f98669afdd0e73" title="Topic: toolkit" href="/topics/toolkit" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> toolkit </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":12296,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="275627d585cb76bf195179bf19a6b67b6a1e3aebc6d11fa2fc144f35846b7c04" title="Topic: ddi" href="/topics/ddi" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> ddi </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":60805,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="b0687e28eb051e73d6d22bc9f942e781f8667c2f5f4e59b81b02000a39fb9321" title="Topic: drug-discovery" href="/topics/drug-discovery" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-discovery </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":73094,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="776550c7f62d821bf8384487db47b9a2d68a116b764f141ae5f91de388393668" title="Topic: drug-repurposing" href="/topics/drug-repurposing" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-repurposing </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":217261,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="c9c7381ed7ba38a590b3f0d53b45fa3b7d31476119618336e9f8be51e8ffd9a6" title="Topic: ppi" href="/topics/ppi" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> ppi </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":344455,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="a6c8f9e668bbeb222b2aa91d7afb68481ff5814e3ddecb8cbc591389d604cc15" title="Topic: protein-protein-interaction" href="/topics/protein-protein-interaction" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> protein-protein-interaction </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":371113,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="2f6b29cab73658dfadca0b0be143b14ec31c106e8ec316b31a702324fd4c85c4" title="Topic: side-effects" href="/topics/side-effects" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> side-effects </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":378317,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="46d333766403630c4e1b7396a0b9f9dfc995ae5c8a0a13c5277f27dc81de65fd" title="Topic: qsar" href="/topics/qsar" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> qsar </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":382407,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="283715019e932c86a14ba64157bffa38649789770bd3788ac42cececa42a5c98" title="Topic: virtual-screening" href="/topics/virtual-screening" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> virtual-screening </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":559803,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="c735da9352bef207539ea7704d14c5264a1ddb82c789ae238fc0a773baf72520" title="Topic: protein-function-prediction" href="/topics/protein-function-prediction" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> protein-function-prediction </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":895480,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="65b317da3d73c2d459522a987642fd57c6393e2726a2c904872607ee00299690" title="Topic: drug-drug-interaction" href="/topics/drug-drug-interaction" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-drug-interaction </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":935244,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="e67cfcd8e49760fe563a7ebed4ab8cb44d22fa80aec04cfac9959388e20e5351" title="Topic: drug-target-interactions" href="/topics/drug-target-interactions" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-target-interactions </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1185856,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="032d2846659448c66ba7ebbb42de911e0b8813a3fc35bf85637d17a23a4985b4" title="Topic: covid19" href="/topics/covid19" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> covid19 </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1239349,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="ee1888cf56f466ab12747cdd1795882721c8d1fb3b7d465d1d3d67c2335c30eb" title="Topic: drug-target-interaction" href="/topics/drug-target-interaction" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-target-interaction </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1360185,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="4f8965f4f61881c14725b87eba5b9868e0b1c9373333dd5b641934df9fc005e0" title="Topic: dti-prediction" href="/topics/dti-prediction" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> dti-prediction </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1360186,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="01c814a6f0c6158125b7b87e46ed5265305a488112141170d5a39ac507712a4e" title="Topic: drug-property-prediction" href="/topics/drug-property-prediction" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-property-prediction </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1360187,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="24e0bf6844ee9111d33f053e7e998b2709f8a1f3159f91ba7ad0ff717977c988" title="Topic: repurposing-drugs" href="/topics/repurposing-drugs" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> repurposing-drugs </a> </div> <div class="p-3"> <ul class="d-flex f6 list-style-none color-fg-muted"> <li class="mr-4"> Updated <relative-time datetime="2024-06-10T00:41:46Z" class="no-wrap">Jun 10, 2024</relative-time> </li> <li class="mr-4"> <span class="f6 my-1 ml-0"> <span class="repo-language-color" style="background-color: #DA5B0B"></span> <span itemprop="programmingLanguage">Jupyter Notebook</span> </span> 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data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":7482,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="7ed8d38be9e1f6c251c7042860574fa0ff147229cf15f99d275919ddf3071a43" title="Topic: bioinformatics" href="/topics/bioinformatics" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> bioinformatics </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":12760,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="296045aa5cccde21725223b1c5afa1811f0f7e8fd7fe3b1664418394f36479a4" title="Topic: pdb" href="/topics/pdb" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> pdb </a> <a 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data-hydro-click-hmac="b0687e28eb051e73d6d22bc9f942e781f8667c2f5f4e59b81b02000a39fb9321" title="Topic: drug-discovery" href="/topics/drug-discovery" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-discovery </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":150765,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="d4d4b8011041ead3b99e87066bb849ec5cbd2c704ae9c71be59c8f83095c09af" title="Topic: molecules" href="/topics/molecules" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> molecules </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":440398,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="5d00e142d42d538c71c206e7a1d906ee14909ff0f2852c7ca0c0ad4cc9241a9d" title="Topic: mol2" href="/topics/mol2" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> mol2 </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":444682,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="680e4c4bd7804ef07c69a28134fb7056817d3e7986fff2a1f951dc67e5606285" title="Topic: pdb-files" href="/topics/pdb-files" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> pdb-files </a> </div> <div class="p-3"> <ul class="d-flex f6 list-style-none color-fg-muted"> <li class="mr-4"> Updated <relative-time datetime="2024-08-01T17:34:27Z" class="no-wrap">Aug 1, 2024</relative-time> </li> <li class="mr-4"> <span class="f6 my-1 ml-0"> <span class="repo-language-color" style="background-color: #3572A5"></span> <span itemprop="programmingLanguage">Python</span> </span> </li> </ul> </div> </div> </article> <article class="border rounded color-shadow-small color-bg-subtle my-4"> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"REPOSITORY","click_visual_representation":"REPOSITORY_IMAGE","actor_id":null,"record_id":435549806,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="96e99e939f0dd235052c7e16f2649ac8a465f5a2d4f251fcce76942af493307f" data-turbo="false" style="max-height:275px" href="/AstraZeneca/chemicalx" data-view-component="true" class="overflow-hidden 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2.5a.75.75 0 1 0 0 1.5.75.75 0 0 0 0-1.5Zm0 9.5a.75.75 0 1 0 0 1.5.75.75 0 0 0 0-1.5Zm8.25.75a.75.75 0 1 0 1.5 0 .75.75 0 0 0-1.5 0Z"></path> </svg> Pull requests </a></li> </ul> </nav> <div class="color-bg-default rounded-bottom-2"> <div class="px-3 pt-3"> <p class="color-fg-muted mb-0" >A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)</p> </div> <div class="d-flex flex-wrap border-bottom color-border-muted px-3 pt-2 pb-2"> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":2169,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="978f05cbbbada36f140f3ea5ceb11549d4714b96fdaffdefb810f11702e78c31" title="Topic: machine-learning" href="/topics/machine-learning" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> machine-learning </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":9290,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="32fae2a786ae55528ca156744e3a18bccedbc12f79a1fba23b0d492b10e25af4" title="Topic: deep-learning" href="/topics/deep-learning" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> deep-learning </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":9788,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="e24b38382784c5b85f7b0e9db26668004bf901ce0e77c62175c3a532a6c001d4" title="Topic: chemistry" href="/topics/chemistry" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> chemistry </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":12591,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="c04473f2c626b7e3aefd33c1e280633e92c873b88ae0a0d05eb5b55242baf9c4" title="Topic: geometry" href="/topics/geometry" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> geometry </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":12712,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="a9f6e585065ecdf32984640b07cc330cf44e58bb81a8e8e7355808e8f8f7111e" title="Topic: biology" href="/topics/biology" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> biology </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":22334,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="0b4d903e39c0f631b4b5064020369535aef1b29d50dfa432a367f79df8e1ba6e" title="Topic: torch" href="/topics/torch" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> torch </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":23301,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="f27641a4c5945ee01e6a12a6f0575c6c39dafcdb806ab60ba23ed514ce87c3c8" title="Topic: pytorch" href="/topics/pytorch" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> pytorch </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":60805,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="b0687e28eb051e73d6d22bc9f942e781f8667c2f5f4e59b81b02000a39fb9321" title="Topic: 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title="Topic: smiles" href="/topics/smiles" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> smiles </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":237638,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="9d3395135e142943a4fc91d82cf6af0ff664d09015a2dc69217d697e00e25322" title="Topic: pharma" href="/topics/pharma" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> pharma </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":617650,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="1433386b27dda382de2c6444f32925137cb0848d72690627e62d0574500e5690" 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data-hydro-click-hmac="57b89c76a0b7629654e327f0402ace92c69f695f34ba4816dea3bce665d312f4" title="Topic: drug-interaction" href="/topics/drug-interaction" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-interaction </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1124432,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="4d61fcd0e100f85396c214fb83adf454a5be37335236745ab7accd015c64ebef" title="Topic: polypharmacy" href="/topics/polypharmacy" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> polypharmacy </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1142519,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="ce37db6c62934f159f2ce5a0db69c19453982901c45db48c9e71c56a79885f9d" title="Topic: smiles-strings" href="/topics/smiles-strings" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> smiles-strings </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1622239,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="eb26fe5d43fd9450294060c3779a124efbd0736db9fcca6a46262b6d9bf6e58c" title="Topic: deep-chemistry" href="/topics/deep-chemistry" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> deep-chemistry </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1643069,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="75259799a7f4d77560e261f1db10fb763279fee305196bc60e94f89083980928" title="Topic: drug-pair" href="/topics/drug-pair" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-pair </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1644336,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="d8ed0046d3ba6464a7093d66b1b86afcef684ca20ab286a540a13a7635280717" title="Topic: torchdrug" href="/topics/torchdrug" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> torchdrug </a> </div> <div class="p-3"> <ul class="d-flex f6 list-style-none color-fg-muted"> <li class="mr-4"> Updated <relative-time datetime="2023-09-11T08:01:43Z" class="no-wrap">Sep 11, 2023</relative-time> </li> <li class="mr-4"> <span class="f6 my-1 ml-0"> <span class="repo-language-color" style="background-color: #3572A5"></span> <span itemprop="programmingLanguage">Python</span> </span> </li> </ul> </div> </div> </article> <article class="border rounded color-shadow-small color-bg-subtle my-4"> <div class="px-3"> <div class="d-flex flex-justify-between flex-items-start flex-wrap gap-2 my-3"> <div class="d-flex flex-1"> <span style="margin-top:2px"> <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-repo color-fg-muted mr-2"> <path d="M2 2.5A2.5 2.5 0 0 1 4.5 0h8.75a.75.75 0 0 1 .75.75v12.5a.75.75 0 0 1-.75.75h-2.5a.75.75 0 0 1 0-1.5h1.75v-2h-8a1 1 0 0 0-.714 1.7.75.75 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href="/HannesStark/EquiBind/pulls" data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"REPOSITORY_PULL_REQUESTS","click_visual_representation":"PULL_REQUESTS_TAB","actor_id":null,"record_id":421317624,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="469021b55f9767c4ed78f7ec5a1789db9f52ed08193cffa9eeafc38225eca5ba" data-turbo="false" data-view-component="true" class="tabnav-tab f6 px-2 py-1"> <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-git-pull-request color-fg-muted"> <path d="M1.5 3.25a2.25 2.25 0 1 1 3 2.122v5.256a2.251 2.251 0 1 1-1.5 0V5.372A2.25 2.25 0 0 1 1.5 3.25Zm5.677-.177L9.573.677A.25.25 0 0 1 10 .854V2.5h1A2.5 2.5 0 0 1 13.5 5v5.628a2.251 2.251 0 1 1-1.5 0V5a1 1 0 0 0-1-1h-1v1.646a.25.25 0 0 1-.427.177L7.177 3.427a.25.25 0 0 1 0-.354ZM3.75 2.5a.75.75 0 1 0 0 1.5.75.75 0 0 0 0-1.5Zm0 9.5a.75.75 0 1 0 0 1.5.75.75 0 0 0 0-1.5Zm8.25.75a.75.75 0 1 0 1.5 0 .75.75 0 0 0-1.5 0Z"></path> </svg> Pull requests </a></li> </ul> </nav> <div class="color-bg-default rounded-bottom-2"> <div class="px-3 pt-3"> <p class="color-fg-muted mb-0" >EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein</p> </div> <div class="d-flex flex-wrap border-bottom color-border-muted px-3 pt-2 pb-2"> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":12591,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="c04473f2c626b7e3aefd33c1e280633e92c873b88ae0a0d05eb5b55242baf9c4" title="Topic: geometry" href="/topics/geometry" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> geometry </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":12721,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="911df69a91c57419e518e6df97ae52d5684d50a674ace79d6258a18293d0620c" title="Topic: proteins" href="/topics/proteins" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> proteins </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":13950,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="85e8cf7011c098365bd5f8dc51a51026ac8a0cd5f1e3a8918d65c6e77a193c85" title="Topic: protein-structure" href="/topics/protein-structure" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> protein-structure </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":60805,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="b0687e28eb051e73d6d22bc9f942e781f8667c2f5f4e59b81b02000a39fb9321" title="Topic: drug-discovery" href="/topics/drug-discovery" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-discovery </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":150765,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="d4d4b8011041ead3b99e87066bb849ec5cbd2c704ae9c71be59c8f83095c09af" title="Topic: molecules" href="/topics/molecules" data-view-component="true" class="topic-tag 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href="/topics/equivariance" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> equivariance </a> </div> <div class="p-3"> <ul class="d-flex f6 list-style-none color-fg-muted"> <li class="mr-4"> Updated <relative-time datetime="2023-03-27T19:13:09Z" class="no-wrap">Mar 27, 2023</relative-time> </li> <li class="mr-4"> <span class="f6 my-1 ml-0"> <span class="repo-language-color" style="background-color: #3572A5"></span> <span itemprop="programmingLanguage">Python</span> </span> </li> </ul> </div> </div> </article> <article class="border rounded color-shadow-small color-bg-subtle my-4"> <div class="px-3"> <div class="d-flex flex-justify-between flex-items-start flex-wrap gap-2 my-3"> <div class="d-flex flex-1"> <span style="margin-top:2px"> <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-repo color-fg-muted mr-2"> <path d="M2 2.5A2.5 2.5 0 0 1 4.5 0h8.75a.75.75 0 0 1 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topic-tag-link Link f6 mb-2"> molecule </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":60805,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="b0687e28eb051e73d6d22bc9f942e781f8667c2f5f4e59b81b02000a39fb9321" title="Topic: drug-discovery" href="/topics/drug-discovery" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-discovery </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":99396,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="4d581772bd889a76af30f08f14d2670f8a6f93da13dd92ae4ddb3d92acbd3347" title="Topic: rdkit" href="/topics/rdkit" data-view-component="true" 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topic-tag-link Link f6 mb-2"> molecular-dynamics </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":34649,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="60623ea2877c2a3fd28a9fefc32011c6c8f537d2d5bf01f872accb426a3eeef6" title="Topic: density-functional-theory" href="/topics/density-functional-theory" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> density-functional-theory </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":35329,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="a5996b43a832d5cca01314e575d39f1056a9642cf6dacb6db8f0bc445fe92e29" title="Topic: computational-chemistry" href="/topics/computational-chemistry" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> computational-chemistry </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":43948,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="2a7340d066cd3906d422035c82cb08c6b19ff04f1ac311ca01deb28e3b1ccddb" title="Topic: scientific-computing" href="/topics/scientific-computing" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> scientific-computing </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":60805,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="b0687e28eb051e73d6d22bc9f942e781f8667c2f5f4e59b81b02000a39fb9321" title="Topic: drug-discovery" href="/topics/drug-discovery" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> drug-discovery </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":60806,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="331d5146c71393016a781684b3ca6e11a1cad730c7e2dcd2572b018a04b714c5" title="Topic: quantum-chemistry" href="/topics/quantum-chemistry" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> quantum-chemistry </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":72967,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="1a93a403e67f00c89c9bc5b1df20de9b76449385c2f9d57a001938dc4aef37f3" title="Topic: awesome-list" href="/topics/awesome-list" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> awesome-list </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":133159,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="bc852b69d5aaf2fcffb2081c28431f9137ebed36331a3027c78c82aaf6ea53c5" title="Topic: materials-informatics" href="/topics/materials-informatics" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> materials-informatics </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":171840,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="c5ec1f4ab540cd98eb3eeb3e172c8f38d3aecda0b2d02e9c5569ede5f9315d1e" title="Topic: condensed-matter" href="/topics/condensed-matter" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> condensed-matter </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":387249,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="5369103b10dbc7be47f454547575b194e6b66aa1defe6a05adc0ea3dcfc61008" title="Topic: electronic-structure" href="/topics/electronic-structure" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> electronic-structure </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":714068,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="12a8850e15e5bb5f1f2bafdcd4a398628d0fb9cbeef96b35254bb0300440cabf" title="Topic: surrogate-models" href="/topics/surrogate-models" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> surrogate-models </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":754717,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="c8f0f4e52385c10906d17a50acef103b35cadcce220f24a70e0c65f73a1714be" title="Topic: atomistic-machine-learning" href="/topics/atomistic-machine-learning" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> atomistic-machine-learning </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":846431,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="84f313a13a74a6aef0259e50444035a9e4f2983e28ee05a6cd38ea0d8d0cd348" title="Topic: interatomic-potentials" href="/topics/interatomic-potentials" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> interatomic-potentials </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1006397,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="73f78fcf025b8245ed30c3721d09ea0357b5dfa332e1ee9eeb0f956f10f219c8" title="Topic: scientific-machine-learning" href="/topics/scientific-machine-learning" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> scientific-machine-learning </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1338604,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="799032f06e543165f0d80c11f19a965afb63f321f0c74f56768d09193b1a1342" title="Topic: materials-discovery" href="/topics/materials-discovery" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> materials-discovery </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1373024,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="0870298209b6e0913dcb7db46cb541f06ac2e88560e1e9b8450fe78149f7da58" title="Topic: computational-materials-science" href="/topics/computational-materials-science" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> computational-materials-science </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1424949,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="8448f10849af42f5ad00c1e538a2b6d735d760496d65e13b344e534e890d4e9f" title="Topic: best-of-list" href="/topics/best-of-list" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> best-of-list </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1649132,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="fc3d7167a9fa3da14d570341581eb8bd6dc33d60217ce6ccf47510d756fc6193" title="Topic: ai4science" href="/topics/ai4science" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> ai4science </a> </div> <div class="p-3"> <ul class="d-flex f6 list-style-none color-fg-muted"> <li class="mr-4"> Updated <relative-time datetime="2024-11-21T18:20:27Z" class="no-wrap">Nov 21, 2024</relative-time> </li> </ul> </div> </div> </article> <article class="border 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0-1.5Zm0 9.5a.75.75 0 1 0 0 1.5.75.75 0 0 0 0-1.5Zm8.25.75a.75.75 0 1 0 1.5 0 .75.75 0 0 0-1.5 0Z"></path> </svg> Pull requests </a></li> <li data-view-component="true" class="d-inline-flex"> <a id="discussions-tab-707552952" href="/MolecularAI/REINVENT4/discussions" data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"REPOSITORY_DISCUSSIONS","click_visual_representation":"DISCUSSIONS_TAB","actor_id":null,"record_id":707552952,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="4a761724888a25bdaf84b363c23b97631812651a51597da49e3c01de3aebbad0" data-turbo="false" data-view-component="true" class="tabnav-tab f6 px-2 py-1"> <svg aria-hidden="true" height="16" viewBox="0 0 16 16" version="1.1" width="16" data-view-component="true" class="octicon octicon-comment-discussion color-fg-muted"> <path d="M1.75 1h8.5c.966 0 1.75.784 1.75 1.75v5.5A1.75 1.75 0 0 1 10.25 10H7.061l-2.574 2.573A1.458 1.458 0 0 1 2 11.543V10h-.25A1.75 1.75 0 0 1 0 8.25v-5.5C0 1.784.784 1 1.75 1ZM1.5 2.75v5.5c0 .138.112.25.25.25h1a.75.75 0 0 1 .75.75v2.19l2.72-2.72a.749.749 0 0 1 .53-.22h3.5a.25.25 0 0 0 .25-.25v-5.5a.25.25 0 0 0-.25-.25h-8.5a.25.25 0 0 0-.25.25Zm13 2a.25.25 0 0 0-.25-.25h-.5a.75.75 0 0 1 0-1.5h.5c.966 0 1.75.784 1.75 1.75v5.5A1.75 1.75 0 0 1 14.25 12H14v1.543a1.458 1.458 0 0 1-2.487 1.03L9.22 12.28a.749.749 0 0 1 .326-1.275.749.749 0 0 1 .734.215l2.22 2.22v-2.19a.75.75 0 0 1 .75-.75h1a.25.25 0 0 0 .25-.25Z"></path> </svg> Discussions </a></li> </ul> </nav> <div class="color-bg-default rounded-bottom-2"> <div class="px-3 pt-3"> <p class="color-fg-muted mb-0" >AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.</p> </div> <div class="d-flex flex-wrap border-bottom color-border-muted px-3 pt-2 pb-2"> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":9047,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="a7ce8dcc9f4b490067d74b3b76e77a3da348bd05cad9996f35fcac71c534db7e" title="Topic: reinforcement-learning" href="/topics/reinforcement-learning" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> reinforcement-learning </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":9116,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="526f7ca4570fef4f549f93e4c9d84c70f74b9828fc145bea73cfb75a511903c4" title="Topic: ai" href="/topics/ai" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> ai </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":9290,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="32fae2a786ae55528ca156744e3a18bccedbc12f79a1fba23b0d492b10e25af4" title="Topic: deep-learning" href="/topics/deep-learning" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> deep-learning </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":9788,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="e24b38382784c5b85f7b0e9db26668004bf901ce0e77c62175c3a532a6c001d4" title="Topic: chemistry" href="/topics/chemistry" data-view-component="true" class="topic-tag 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data-hydro-click-hmac="ef2efb7e08f5685743aacbacd4b774f0453b2b5150bcf25778896a8d962a19a6" title="Topic: molecule-generation" href="/topics/molecule-generation" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> molecule-generation </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1244517,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="3cef5fcaf4984aee5efdee364e8a31d517ab7a436cf573f0ad97f6e514a1da60" title="Topic: astrazeneca" href="/topics/astrazeneca" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> astrazeneca </a> <a data-hydro-click="{"event_type":"explore.click","payload":{"click_context":"REPOSITORY_CARD","click_target":"TOPIC","click_visual_representation":"TOPIC_TAG","actor_id":null,"record_id":1830326,"originating_url":"https://github.com/topics/drug-discovery","user_id":null}}" data-hydro-click-hmac="19566f3c227fa9294178c534eb47ea93b7f2634daadd3a070f05dfbbb9e131c6" title="Topic: generative-ai" href="/topics/generative-ai" data-view-component="true" class="topic-tag topic-tag-link Link f6 mb-2"> generative-ai </a> </div> <div class="p-3"> <ul class="d-flex f6 list-style-none color-fg-muted"> <li class="mr-4"> Updated <relative-time datetime="2024-11-23T14:53:01Z" class="no-wrap">Nov 23, 2024</relative-time> </li> <li class="mr-4"> <span class="f6 my-1 ml-0"> <span class="repo-language-color" style="background-color: #3572A5"></span> <span itemprop="programmingLanguage">Python</span> </span> </li> </ul> </div> </div> </article> </option></form><form class="ajax-pagination-form 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