drugforge.modeling.modeling.superpose_molecule

drugforge.modeling.modeling.superpose_molecule(ref_mol, mobile_mol, ref_chain='A', mobile_chain='A')[source]

Superpose mobile_mol onto ref_mol.

Parameters:

  • ref_mol (oechem.OEGraphMol) – Reference molecule to align to.

  • mobile_mol (oechem.OEGraphMol) – Molecule to align.

  • ref_chain (Reference chain to align to)

  • mobile_chain (Mobile chain to use for alignment (the whole molecule will move as well though))

Returns:

  • oechem.OEGraphMol – New aligned molecule.

  • float – RMSD between ref_mol and mobile_mol after alignment.