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modules

Modules:

  • dg

    Calculate the dG from ddG using cinnabar

  • fit

    Use FEgrow for MCS docking, with TIES for the MCS.

  • mcs

    Use RDKit to find the MCS score.

  • mol2sdf

    Convert MOL2 to SDF file.

  • network
  • prep

    Prepare the structures from smiles:

  • score

    Score conformers in the binding pocket using MM potential energy.

  • sdf2mol2

    Convert SDF to .MOL2 file.

  • utils