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RDKit

Open-Source Cheminformatics and Machine Learning

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Description

A collection of cheminformatics and machine-learning software written in C++ and Python.

The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java.

Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity searches.

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Additional Project Details

Intended Audience

Advanced End Users, Developers, Science/Research

Programming Language

C++, Java, Python

Registered

2006-02-16
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