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: about 1 month 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 (about 11 years ago)
• Default Branch: master
• Last Pushed: 2024-05-09T21:12:55.000Z (about 1 month ago)
• Last Synced: 2024-05-10T05:27:24.029Z (about 1 month ago)
• Topics: c-plus-plus, cheminformatics, python, rdkit
• Language: HTML
• Homepage:
• Size: 195 MB
• Stars: 2,437
• Watchers: 82
• Forks: 838
• Open Issues: 959
• Metadata Files:
  • Readme: README
  • License: license.txt

Lists

• awesome-computational-biology - RDKit - A software of cheminformatics and Machine Learning. (Preprocess / Interaction)
• awesome-materials-informatics - RDKit - A collection of cheminformatics and machine-learning software written in **C++** and **Python**. [](https://github.com/rdkit/rdkit) (Software and products)
• my-awesome-stars - rdkit
• awesome-stars - rdkit
• awesome-android-cpp - rdkit/rdkit - The official sources for the RDKit library (TODO scan for Android support in followings)
• best-of-atomistic-machine-learning - GitHub - 28% open · ⏱️ 14.06.2024): (General Tools)
• my-awesome-stars - rdkit/rdkit - The official sources for the RDKit library (HTML)
• awesome-stars - rdkit/rdkit - The official sources for the RDKit library (python)
• top-life-sciences - **rdkit/rdkit** - plus-plus`, `cheminformatics`, `python`, `rdkit`<br><img src='https://github.com/HubTou/topgh/blob/main/icons/gstars.png'> 2483 <img src='https://github.com/HubTou/topgh/blob/main/icons/forks.png'> 845 <img src='https://github.com/HubTou/topgh/blob/main/icons/code.png'> HTML <img src='https://github.com/HubTou/topgh/blob/main/icons/license.png'> BSD 3-Clause "New" or "Revised" License <img src='https://github.com/HubTou/topgh/blob/main/icons/last.png'> 2024-06-08 03:18:22 | (Ranked by starred repositories)

README

        
Instructions for building the RDKit can be found in the file

Docs/Book/Install.md.

The online version of the documentation is available here:

http://www.rdkit.org/docs/index.html

Some information about using the software from Python is in the

"Getting Started in Python" document in Docs/Book

If you have questions or suggestions, please subscribe to the

rdkit-discuss mailing list:

http://lists.sourceforge.net/mailman/listinfo/rdkit-discuss

Please see the file LICENSE for details about the "New BSD"

license which covers this software and its associated data and

documents.

# Copyright (C) 2008-2015 Greg Landrum