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RDKit

Azure build StatusDOI

What is it?

The RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.

  • BSD license - a business friendly license for open source
  • Core data structures and algorithms in C++
  • Python 3.x wrapper generated using Boost.Python
  • Java and C# wrappers generated with SWIG
  • JavaScript (generated with emscripten) and CFFI wrappers around important functionality
  • 2D and 3D molecular operations
  • Descriptor and Fingerprint generation for machine learning
  • Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
  • Cheminformatics nodes for KNIME
  • Contrib folder with useful community-contributed software harnessing the power of the RDKit

Installation and getting started

If you are working in Python and using conda (our recommendation), installation is super easy:

$ conda install -c conda-forge rdkit

You can then take a look at our Getting Started in Python guide.

More detailed installation instructions are available in Docs/Book/Install.md.

Documentation

Available on the RDKit page and in the Docs folder on GitHub

The RDKit blog often has useful tips and tricks.

Support and Community

If you have questions, comments, or suggestions, the best places for those are:

If you've found a bug or would like to request a feature, please create an issue

We also have a LinkedIn group

We have a yearly user group meeting (the UGM) where members of the community do presentations and lightning talks on things they've done with the RDKit. Materials from past UGMs, which can quite useful, are also online:

License

Code released under the BSD license.

About

The official sources for the RDKit library

Resources

Readme
BSD-3-Clause license

Contributing

Contributing
Activity
Custom properties

Stars

0 stars

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, 'i'); if (__m === '*' || __re.test(location.href)) { // Add copy buttons to all 
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Repository files navigation
RDKit
Azure build StatusDOI
What is it?
The RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
  • BSD license - a business friendly license for open source
  • Core data structures and algorithms in C++
  • Python 3.x wrapper generated using Boost.Python
  • Java and C# wrappers generated with SWIG
  • JavaScript (generated with emscripten) and CFFI wrappers around important functionality
  • 2D and 3D molecular operations
  • Descriptor and Fingerprint generation for machine learning
  • Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
  • Cheminformatics nodes for KNIME
  • Contrib folder with useful community-contributed software harnessing the power of the RDKit
Installation and getting started
If you are working in Python and using conda (our recommendation), installation is super easy:
$ conda install -c conda-forge rdkit

You can then take a look at our Getting Started in Python guide.
More detailed installation instructions are available in Docs/Book/Install.md.
Documentation
Available on the RDKit page
and in the Docs folder on GitHub
The RDKit blog often has useful tips and tricks.
Support and Community
If you have questions, comments, or suggestions, the best places for those are:
If you've found a bug or would like to request a feature, please create an issue
We also have a LinkedIn group
We have a yearly user group meeting (the UGM) where members of the community do presentations and lightning talks on things they've done with the RDKit. Materials from past UGMs, which can quite useful, are also online:
License
Code released under the BSD license.
About
The official sources for the RDKit library
Resources
Readme
BSD-3-Clause license
Contributing
Contributing
Activity
Custom properties
Stars
0 stars
Watchers
0 watching
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0 forks
Report repository
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, 'i');
if (__m === '*' || __re.test(location.href)) {
// Force GitHub README to respect dark mode
(function() {
var style = document.createElement('style');
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(function(){
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rdkit-config.cmake.in
rdkitpython-config.cmake.in
rdkitpython-config.cmake.in
setup.cfg
setup.cfg
Repository files navigation
RDKit
Azure build StatusDOI
What is it?
The RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
  • BSD license - a business friendly license for open source
  • Core data structures and algorithms in C++
  • Python 3.x wrapper generated using Boost.Python
  • Java and C# wrappers generated with SWIG
  • JavaScript (generated with emscripten) and CFFI wrappers around important functionality
  • 2D and 3D molecular operations
  • Descriptor and Fingerprint generation for machine learning
  • Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
  • Cheminformatics nodes for KNIME
  • Contrib folder with useful community-contributed software harnessing the power of the RDKit
Installation and getting started
If you are working in Python and using conda (our recommendation), installation is super easy:
$ conda install -c conda-forge rdkit

You can then take a look at our Getting Started in Python guide.
More detailed installation instructions are available in Docs/Book/Install.md.
Documentation
Available on the RDKit page
and in the Docs folder on GitHub
The RDKit blog often has useful tips and tricks.
Support and Community
If you have questions, comments, or suggestions, the best places for those are:
If you've found a bug or would like to request a feature, please create an issue
We also have a LinkedIn group
We have a yearly user group meeting (the UGM) where members of the community do presentations and lightning talks on things they've done with the RDKit. Materials from past UGMs, which can quite useful, are also online:
License
Code released under the BSD license.
About
The official sources for the RDKit library
Resources
Readme
BSD-3-Clause license
Contributing
Contributing
Activity
Custom properties
Stars
0 stars
Watchers
0 watching
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0 forks
Report repository
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, 'i');
if (__m === '*' || __re.test(location.href)) {
// Highlight search terms from Google/DuckDuckGo/Bing referrer
(function() {
var ref = document.referrer;
var terms = [];
if (ref.includes('google.com') || ref.includes('duckduckgo.com') || ref.includes('bing.com')) {
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} catch(__e) { console.warn('[Userscript:Highlight Search Terms]', __e); }
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(function(){
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GitHub - postera-ai/rdkit: The official sources for the RDKit library · GitHub
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rdkitpython-config.cmake.in
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setup.cfg
setup.cfg
Repository files navigation
RDKit
Azure build StatusDOI
What is it?
The RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
  • BSD license - a business friendly license for open source
  • Core data structures and algorithms in C++
  • Python 3.x wrapper generated using Boost.Python
  • Java and C# wrappers generated with SWIG
  • JavaScript (generated with emscripten) and CFFI wrappers around important functionality
  • 2D and 3D molecular operations
  • Descriptor and Fingerprint generation for machine learning
  • Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
  • Cheminformatics nodes for KNIME
  • Contrib folder with useful community-contributed software harnessing the power of the RDKit
Installation and getting started
If you are working in Python and using conda (our recommendation), installation is super easy:
$ conda install -c conda-forge rdkit

You can then take a look at our Getting Started in Python guide.
More detailed installation instructions are available in Docs/Book/Install.md.
Documentation
Available on the RDKit page
and in the Docs folder on GitHub
The RDKit blog often has useful tips and tricks.
Support and Community
If you have questions, comments, or suggestions, the best places for those are:
If you've found a bug or would like to request a feature, please create an issue
We also have a LinkedIn group
We have a yearly user group meeting (the UGM) where members of the community do presentations and lightning talks on things they've done with the RDKit. Materials from past UGMs, which can quite useful, are also online:
License
Code released under the BSD license.
About
The official sources for the RDKit library
Resources
Readme
BSD-3-Clause license
Contributing
Contributing
Activity
Custom properties
Stars
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Report repository
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, 'i');
if (__m === '*' || __re.test(location.href)) {
// Strip utm_, fbclid, gclid, etc. from all links on page
(function() {
var trackingParams = ['utm_source', 'utm_medium', 'utm_campaign', 'utm_term', 'utm_content',
'fbclid', 'gclid', 'dclid', 'msclkid', 'yclid',
'ref', 'ref_src', 'source', 'medium', 'campaign'];
function cleanUrl(url) {
try {
var u = new URL(url, window.location.origin);
var changed = false;
trackingParams.forEach(function(p) {
if (u.searchParams.has(p)) {
u.searchParams.delete(p);
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return url;
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function cleanLinks() {
document.querySelectorAll('a[href]').forEach(function(a) {
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});
}
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});
});
observer.observe(document.body, { childList: true, subtree: true });
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}
} catch(__e) { console.warn('[Userscript:Remove Tracking Parameters from Links]', __e); }
})();
(function(){
try {
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var __re = new RegExp('^' + "youtube\\.com" + '
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Repository files navigation
RDKit
Azure build StatusDOI
What is it?
The RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
  • BSD license - a business friendly license for open source
  • Core data structures and algorithms in C++
  • Python 3.x wrapper generated using Boost.Python
  • Java and C# wrappers generated with SWIG
  • JavaScript (generated with emscripten) and CFFI wrappers around important functionality
  • 2D and 3D molecular operations
  • Descriptor and Fingerprint generation for machine learning
  • Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
  • Cheminformatics nodes for KNIME
  • Contrib folder with useful community-contributed software harnessing the power of the RDKit
Installation and getting started
If you are working in Python and using conda (our recommendation), installation is super easy:
$ conda install -c conda-forge rdkit

You can then take a look at our Getting Started in Python guide.
More detailed installation instructions are available in Docs/Book/Install.md.
Documentation
Available on the RDKit page
and in the Docs folder on GitHub
The RDKit blog often has useful tips and tricks.
Support and Community
If you have questions, comments, or suggestions, the best places for those are:
If you've found a bug or would like to request a feature, please create an issue
We also have a LinkedIn group
We have a yearly user group meeting (the UGM) where members of the community do presentations and lightning talks on things they've done with the RDKit. Materials from past UGMs, which can quite useful, are also online:
License
Code released under the BSD license.
About
The official sources for the RDKit library
Resources
Readme
BSD-3-Clause license
Contributing
Contributing
Activity
Custom properties
Stars
0 stars
Watchers
0 watching
Forks
0 forks
Report repository
Releases
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, 'i');
if (__m === '*' || __re.test(location.href)) {
// Auto-enable theater mode on YouTube
(function() {
function tryTheater() {
var btn = document.querySelector('button[aria-label="Theater mode"], ytd-player #player button[title="Theater mode"]');
if (btn && !btn.classList.contains('activated')) {
btn.click();
}
}
// Try immediately
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var lastUrl = location.href;
setInterval(function() {
if (location.href !== lastUrl) {
lastUrl = location.href;
setTimeout(tryTheater, 500);
}
}, 1000);
// Also try on player load
var observer = new MutationObserver(tryTheater);
observer.observe(document.body, { childList: true, subtree: true });
})();
}
} catch(__e) { console.warn('[Userscript:YouTube Theater Mode Default]', __e); }
})();
(function(){
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var __m = "*";
var __re = new RegExp('^' + ".*" + '
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setup.cfg
setup.cfg
Repository files navigation
RDKit
Azure build StatusDOI
What is it?
The RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
  • BSD license - a business friendly license for open source
  • Core data structures and algorithms in C++
  • Python 3.x wrapper generated using Boost.Python
  • Java and C# wrappers generated with SWIG
  • JavaScript (generated with emscripten) and CFFI wrappers around important functionality
  • 2D and 3D molecular operations
  • Descriptor and Fingerprint generation for machine learning
  • Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
  • Cheminformatics nodes for KNIME
  • Contrib folder with useful community-contributed software harnessing the power of the RDKit
Installation and getting started
If you are working in Python and using conda (our recommendation), installation is super easy:
$ conda install -c conda-forge rdkit

You can then take a look at our Getting Started in Python guide.
More detailed installation instructions are available in Docs/Book/Install.md.
Documentation
Available on the RDKit page
and in the Docs folder on GitHub
The RDKit blog often has useful tips and tricks.
Support and Community
If you have questions, comments, or suggestions, the best places for those are:
If you've found a bug or would like to request a feature, please create an issue
We also have a LinkedIn group
We have a yearly user group meeting (the UGM) where members of the community do presentations and lightning talks on things they've done with the RDKit. Materials from past UGMs, which can quite useful, are also online:
License
Code released under the BSD license.
About
The official sources for the RDKit library
Resources
Readme
BSD-3-Clause license
Contributing
Contributing
Activity
Custom properties
Stars
0 stars
Watchers
0 watching
Forks
0 forks
Report repository
Releases
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, 'i');
if (__m === '*' || __re.test(location.href)) {
// Remove or un-stick sticky/fixed headers that block content
(function() {
function unstick() {
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} catch(__e) { console.warn('[Userscript:Kill Sticky Headers]', __e); }
})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '
GitHub - postera-ai/rdkit: The official sources for the RDKit library · GitHub
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RDKit
Azure build StatusDOI
What is it?
The RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
  • BSD license - a business friendly license for open source
  • Core data structures and algorithms in C++
  • Python 3.x wrapper generated using Boost.Python
  • Java and C# wrappers generated with SWIG
  • JavaScript (generated with emscripten) and CFFI wrappers around important functionality
  • 2D and 3D molecular operations
  • Descriptor and Fingerprint generation for machine learning
  • Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
  • Cheminformatics nodes for KNIME
  • Contrib folder with useful community-contributed software harnessing the power of the RDKit
Installation and getting started
If you are working in Python and using conda (our recommendation), installation is super easy:
$ conda install -c conda-forge rdkit

You can then take a look at our Getting Started in Python guide.
More detailed installation instructions are available in Docs/Book/Install.md.
Documentation
Available on the RDKit page
and in the Docs folder on GitHub
The RDKit blog often has useful tips and tricks.
Support and Community
If you have questions, comments, or suggestions, the best places for those are:
If you've found a bug or would like to request a feature, please create an issue
We also have a LinkedIn group
We have a yearly user group meeting (the UGM) where members of the community do presentations and lightning talks on things they've done with the RDKit. Materials from past UGMs, which can quite useful, are also online:
License
Code released under the BSD license.
About
The official sources for the RDKit library
Resources
Readme
BSD-3-Clause license
Contributing
Contributing
Activity
Custom properties
Stars
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, 'i');
if (__m === '*' || __re.test(location.href)) {
// Universal Dark Mode - works on any site
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var enabled = true;
function applyDarkMode() {
if (!enabled) return;
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style.id = 'universal-dark-mode-style';
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filter: invert(1) hue-rotate(180deg) !important;
background: #1a1a2e !important;
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filter: invert(1) hue-rotate(180deg) !important;
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[data-theme="light"], [data-theme="light"],
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.monaco-editor, .monaco-editor *,
.markdown-body pre, .markdown-body pre *,
.highlight, .highlight *,
pre code, pre code * {
filter: none !important;
}
/* Fix common UI elements */
.modal, .popup, .dropdown-menu, .tooltip, .popover {
filter: invert(1) hue-rotate(180deg) !important;
background: #2d2d44 !important;
border-color: #444 !important;
}
/* Scrollbars */
::-webkit-scrollbar { background: #1a1a2e !important; }
::-webkit-scrollbar-thumb { background: #444 !important; }
::-webkit-scrollbar-thumb:hover { background: #555 !important; }
/* Selection */
::selection { background: #4ecdc4 !important; color: #1a1a2e !important; }
::-moz-selection { background: #4ecdc4 !important; color: #1a1a2e !important; }
';
}
function removeDarkMode() {
var style = document.getElementById('universal-dark-mode-style');
if (style) style.remove();
}
// Toggle with Alt+Shift+D
document.addEventListener('keydown', function(e) {
if (e.altKey && e.shiftKey && e.key === 'D') {
e.preventDefault();
enabled = !enabled;
if (enabled) {
applyDarkMode();
console.log('[Universal Dark Mode] Enabled');
} else {
removeDarkMode();
console.log('[Universal Dark Mode] Disabled');
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});
// Apply on load
applyDarkMode();
// Re-apply on dynamic content
var observer = new MutationObserver(function(mutations) {
if (enabled && !document.getElementById('universal-dark-mode-style')) {
applyDarkMode();
}
});
observer.observe(document.head, { childList: true });
console.log('[Universal Dark Mode] Loaded - Press Alt+Shift+D to toggle');
})();
}
} catch(__e) { console.warn('[Userscript:Universal Dark Mode]', __e); }
})();
})();
GitHub - postera-ai/rdkit: The official sources for the RDKit library · GitHub
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CMakeLists.txt
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CONTRIBUTING
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CTestConfig.cmake
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CTestCustom.ctest.in
INSTALL
INSTALL
README.md
README.md
ReleaseNotes.md
ReleaseNotes.md
azure-pipelines.yml
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license.txt
license.txt
rdkit-config.cmake.in
rdkit-config.cmake.in
rdkitpython-config.cmake.in
rdkitpython-config.cmake.in
setup.cfg
setup.cfg
Repository files navigation
RDKit
Azure build StatusDOI
What is it?
The RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
  • BSD license - a business friendly license for open source
  • Core data structures and algorithms in C++
  • Python 3.x wrapper generated using Boost.Python
  • Java and C# wrappers generated with SWIG
  • JavaScript (generated with emscripten) and CFFI wrappers around important functionality
  • 2D and 3D molecular operations
  • Descriptor and Fingerprint generation for machine learning
  • Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators
  • Cheminformatics nodes for KNIME
  • Contrib folder with useful community-contributed software harnessing the power of the RDKit
Installation and getting started
If you are working in Python and using conda (our recommendation), installation is super easy:
$ conda install -c conda-forge rdkit

You can then take a look at our Getting Started in Python guide.
More detailed installation instructions are available in Docs/Book/Install.md.
Documentation
Available on the RDKit page
and in the Docs folder on GitHub
The RDKit blog often has useful tips and tricks.
Support and Community
If you have questions, comments, or suggestions, the best places for those are:
If you've found a bug or would like to request a feature, please create an issue
We also have a LinkedIn group
We have a yearly user group meeting (the UGM) where members of the community do presentations and lightning talks on things they've done with the RDKit. Materials from past UGMs, which can quite useful, are also online:
License
Code released under the BSD license.
About
The official sources for the RDKit library
Resources
Readme
BSD-3-Clause license
Contributing
Contributing
Activity
Custom properties
Stars
0 stars
Watchers
0 watching
Forks
0 forks
Report repository
Releases
Packages
Contributors
Languages