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https://github.com/rdkit/rdkit

The official sources for the RDKit library
https://github.com/rdkit/rdkit

c-plus-plus cheminformatics python rdkit

Last synced: 4 days ago
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The official sources for the RDKit library

Host: GitHub
URL: https://github.com/rdkit/rdkit
Owner: rdkit
License: bsd-3-clause
Created: 2013-05-12T06:19:15.000Z (over 11 years ago)
Default Branch: master
Last Pushed: 2024-12-25T20:32:35.000Z (17 days ago)
Last Synced: 2024-12-30T10:02:14.771Z (12 days ago)
Topics: c-plus-plus, cheminformatics, python, rdkit
Language: HTML
Homepage:
Size: 200 MB
Stars: 2,725
Watchers: 78
Forks: 887
Open Issues: 377
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING
- License: license.txt

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README

        # RDKit

[![Azure build Status](https://dev.azure.com/rdkit-builds/RDKit/_apis/build/status/rdkit.rdkit?branchName=master)](https://dev.azure.com/rdkit-builds/RDKit/_build/latest?definitionId=1&branchName=master)

[![DOI](https://zenodo.org/badge/10009991.svg)](https://zenodo.org/badge/latestdoi/10009991)

## What is it?

The [RDKit](https://www.rdkit.org) is a collection of cheminformatics and machine-learning software written in C++ and Python.

  * [BSD license](https://github.com/rdkit/rdkit/blob/master/license.txt) - a business friendly license for open source

  * Core data structures and algorithms in C++

  * [Python 3.x wrapper](https://www.rdkit.org/docs/GettingStartedInPython.html) 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](https://www.rdkit.org/docs/GettingStartedInPython.html#list-of-available-descriptors) and [Fingerprint](http://www.rdkit.org/docs/GettingStartedInPython.html#list-of-available-fingerprints) generation for machine learning

  * Molecular database [cartridge](https://www.rdkit.org/docs/Cartridge.html) for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators

  * Cheminformatics nodes for [KNIME](https://www.knime.com/rdkit)

  * [Contrib](https://github.com/rdkit/rdkit/tree/master/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:

```shell-session

$ conda install -c conda-forge rdkit

```

You can then take a look at our [Getting Started in Python](https://rdkit.org/docs/GettingStartedInPython.html) guide.

More detailed installation instructions are available in [Docs/Book/Install.md](https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md).

## Documentation

Available on the [RDKit page](https://www.rdkit.org/docs/index.html)

and in the [Docs](https://github.com/rdkit/rdkit/tree/master/Docs) folder on GitHub

The [RDKit blog](https://greglandrum.github.io/rdkit-blog/) often has useful tips and tricks.

## Support and Community

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

  * [GitHub discussions](https://github.com/rdkit/rdkit/discussions)

  * The [mailing list](https://sourceforge.net/p/rdkit/mailman/)

If you've found a bug or would like to request a feature, please [create an issue](https://github.com/rdkit/rdkit/issues)

We also have a [LinkedIn group](https://www.linkedin.com/groups/RDKit-8192558/about)

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:

  * [2012 UGM, London](http://www.rdkit.org/UGM/2012/)

  * [2013 UGM, Hinxton](https://github.com/rdkit/UGM_2013)

  * [2014 UGM, Darmstadt](https://github.com/rdkit/UGM_2014)

  * [2015 UGM, Zurich](https://github.com/rdkit/UGM_2015)

  * [2016 UGM, Basel](https://github.com/rdkit/UGM_2016)

  * [2017 UGM, Berlin](https://github.com/rdkit/UGM_2017)

  * [2018 UGM, Cambridge](https://github.com/rdkit/UGM_2018)

  * [2019 UGM, Hamburg](https://github.com/rdkit/UGM_2019)

  * [2020 UGM, virtual](https://github.com/rdkit/UGM_2020)

  * [2021 UGM, virtual](https://github.com/rdkit/UGM_2021)

  * [2022 UGM, Berlin](https://github.com/rdkit/UGM_2022)

  * [2023 UGM, Mainz](https://github.com/rdkit/UGM_2023)

  * [2024 UGM, Zurich](https://github.com/rdkit/UGM_2024)

## License

Code released under the [BSD license](https://github.com/rdkit/rdkit/blob/master/license.txt).