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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Website | http://www.rdkit.org |
Tags | ChemistryMolecular Science |
License | BSD License |
Platform | BSD Linux Mac Windows |
Features |
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