drugforge.modeling.modeling.mutate_residues

drugforge.modeling.modeling.mutate_residues(input_mol, res_list, protein_chains=None, place_h=True)[source]

Mutate residues in the input molecule using OpenEye. TODO: Make this more robust using some kind of sequence alignment.

Parameters:

  • input_mol (oechem.OEGraphMol) – Input OpenEye molecule

  • res_list (List[str]) – List of 3 letter codes for the full sequence of input_mol. Must have exactly the same number of residues or this will fail

  • place_h (bool, default=True) – Whether to place hydrogen atoms

Returns:

Newly mutated molecule

Return type:

oechem.OEGraphMol