RDKit

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

NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit

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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License

BSD License

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RDKit Web Site

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scottsimpson2 Posted 2013-06-01
5 out of 5 stars

Nice work ! Great project.
dkoes Posted 2012-09-11
5 out of 5 stars

The code is nicely architected.

Additional Project Details

Operating Systems

BSD, Linux, Windows

Intended Audience

Advanced End Users, Developers, Science/Research

Programming Language

C++, Java, Python

Database Environment

PostgreSQL (pgsql)

Related Categories

Python Molecular Science Software, Python Chemistry Software, C++ Molecular Science Software, C++ Chemistry Software, Java Molecular Science Software, Java Chemistry Software

Registered

2006-02-16

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