draw_one_molecule_mapping#

gufe.visualization.mapping_visualization.draw_one_molecule_mapping(mol1_to_mol2, mol1, mol2, d2d=None)#

Draw the mapping visualization for a single molecular of a mapping

This will always draw molA. To draw molB, switch order/invert molA_to_molB mapping.

See draw_mapping() for details on the meaning of different colors.

Parameters:

  • mol1_to_mol2 (dict of int:int) – Atom mapping between input molecules.

  • mol1 (RDKit.Mol) – RDKit representation of molecule 1

  • mol2 (RDKit.Mol) – RDKit representation of molecule 2

  • d2d (rdkit.Chem.Draw.rdMolDraw2D.MolDraw2D) – Optional MolDraw2D backend to use for visualisation.