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rdkit

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

Installation

To install this package, run one of the following:

Conda
$conda install anaconda::rdkit

Usage Tracking

2025.09.6
2025.03.6
2 / 8 versions selected
Downloads (Last 6 months): 0

Description

RDKit is open-source cheminformatics software comprised of core modules written in C++, and optional wrappers for Python, Java, and C#. It supports 2D and 3D molecular operations, descriptor generation for machine learning, and cheminformatics nodes for KNIME, among other features.

About

Summary

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

Last Updated

Apr 13, 2026 at 10:25

License

BSD-3-Clause

Supported Platforms

linux-64
linux-aarch64
macOS-arm64
win-64