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9,816,639 bytes
MD5
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Projeto Descrição

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.