docking

Modules:

• fit –

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

• mol2sdf –

  Convert MOL2 to SDF file.

• prep –

  Prepare the structures from smiles:

• rdmcs –

  Use RDKit to find the MCS score.

• score –

  Score conformers in the binding pocket using MM potential energy.

• sdf2mol2 –

  Convert SDF to .MOL2 file.

• utils –