RDKit
Open-source cheminformatics and machine learning.
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File List
Here is a list of all files with brief descriptions:
[detail level 1234]
  Catalogs
  ChemicalFeatures
  DataManip
  DataStructs
  DistGeom
  Features
  ForceField
  Geometry
  GraphMol
  ML
  Numerics
  Query
  RDBoost
  RDGeneral
  SimDivPickers