RDKit
Open-Source Cheminformatics and Machine Learning
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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User Reviews
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The code is nicely architected.