Python

  • CDPKit - CONFORT: High-Quality Conformer Generation (standalone).
    Code Last Commit

    Publication JIF

  • Chython: Library for processing molecules and reactions in python way.
    Code Last Commit

  • ODDT: Open Drug Discovery Toolkit, toolkit for drug discovery (standalone)
    Code Last Commit

    Publication JIF

  • OpenBabel: toolkit for drug discovery, file format etc (standalone)

    Publication JIF

  • RDKit: Scopy: an integrated negative design python library for desirable HTS/VS database design
    Code Last Commit

    Publication JIF

  • chemfunc:
    Code Last Commit

  • cinfony:

  • rdkit-scripts: rdkit scripts making life easier (standalone)
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  • useful-rdkit-utils: A collection of useful RDKit functions
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