drugforge.data.backend.openeye.split_openeye_mol

drugforge.data.backend.openeye.split_openeye_mol(complex_mol, molecule_filter: str | list[str] | MoleculeFilter | None = None, prot_cutoff_len=10, keep_one_lig=True) → dict[source]

Split an OpenEye-loaded molecule into protein, ligand, etc. Uses the OpenEye OESplitMolComplex function, which automatically splits out only the first ligand binding site it sees.

Parameters:

  • complex_mol (oechem.OEMolBase) – Complex molecule to split.

  • molecule_filter (MoleculeFilter) – Molecule filter object that contains the filter criteria.

  • prot_cutoff_len (int, default=10) – Minimum number of residues in a protein chain required in order to keep

  • keep_one_lig (bool, default=True) – Only keep one copy of the ligand in lig_mol

Returns:

A dict containing the protein (“prot”), ligand (“lig”), water atoms (“wat”), and all other atoms (“oth”)

Return type:

dict