RDKit
DeveloperGreg Landrum
Release2006; 20 years ago (2006)
Stable release
2023.03.1 / March 30, 2023; 3 years ago (2023-03-30)
Written inC++ and Python
Operating systemLinux, macOS, and Microsoft Windows
PlatformMany
Available inEnglish
TypeChemoinformatics
LicenseBSD License 2.0
Websitewww.rdkit.org
Repository

RDKit is open-source toolkit for cheminformatics. It was developed by Greg Landrum with numerous additional contributions from the RDKit open source community. It has an application programming interface (API) for Python, Java, C++, and C#.[1]

References

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  1. ^ Brown, N (2015). "Appendix D: RDKit". In Silico Medicinal Chemistry: Computational Methods to Support Drug Design. [Cambridge]: Royal Society of Chemistry. pp. 199–200. ISBN 978-1-78262-260-4.
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Simplified Molecular Input Line Entry System

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Aromaticity (cheminformatics)

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Python (programming language)

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Molecular descriptor

yapcwsoft.com/dd/padeldescriptor/ RDKit Yes Yes Yes Yes No No Yes Last update 2024 Free open source https://github.com/rdkit/rdkit scikit-fingerprints Yes Yes

Anaconda (Python distribution)

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

Scikit-learn

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List of cheminformatics toolkits

Java, Perl, C#, Ruby http://openbabel.org/ , RDKit BSD-3-Clause License C++, Python https://www.rdkit.org/ CDPKit LGPL-2.1 C++, Python https://cdpkit

Glide (docking)

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