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    RDKit

    RDKit

    Open-Source Cheminformatics and Machine Learning

    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.
    2 Reviews
    Downloads: 9 This Week
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    PepArML: An unsupervised, model-free, combining peptide identification arbiter for tandem mass spectra via machine learning.
    Downloads: 0 This Week
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