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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 sfe1ed40::rdkit

Usage Tracking

2023.09.1
2023.03.3
2023.03.2
2022.09.4
4 / 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

May 2, 2024 at 20:17

License

BSD-3-Clause

Total Downloads

49.8K

Supported Platforms

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

Unsupported Platforms

linux-ppc64le Last supported version: 2023.03.3