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Datamol has been designed to be used with a single import:

import datamol as dm

All datamol functions are available under dm.

Available modules

  • dm: top-level module that contains common functions.
  • dm.actions: functions to edit molecules.
  • dm.conformers: generate and perform computation on conformers.
  • get some common data (mainly for dev purposes).
  • dm.fragment: fragment molecules in a list of fragments.
  • dm.reactions: functions to work with reactions.
  • dm.scaffold: get representative scaffolds from a list of molecules.
  • dm.viz: 2D/3D visualization functions.