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    RDKit

    RDKit

    Open-Source Cheminformatics and Machine Learning

    ...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: 4 This Week
    Last Update:
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  • 2
    iso2l (ˈaisəutuːl, spoken isotool) is a software to calculate the isotopic distribution of a chemical formula or a amino acid chain. The development has been MOVED TO https://github.com/binfalse/iso2l
    Downloads: 0 This Week
    Last Update:
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