Python

  • CDPKit - CONFORT: High-Quality Conformer Generation (standalone).
    Code Last Commit Publication
  • chemfunc:
    Code Last Commit
  • Chython: Library for processing molecules and reactions in python way.
    Code Last Commit
  • cinfony:
    Link
  • ODDT: Open Drug Discovery Toolkit, toolkit for drug discovery (standalone)
    Code Last Commit Publication
  • OpenBabel: toolkit for drug discovery, file format etc (standalone)
    Publication Link
  • RDKit: Scopy: an integrated negative design python library for desirable HTS/VS database design
    Code Last Commit Publication Link
  • rdkit-scripts: rdkit scripts making life easier (standalone)
    Code Last Commit
  • useful-rdkit-utils: A collection of useful RDKit functions
    Code Last Commit