drugforge.data.backend.openeye.openeye_perceive_residues

drugforge.data.backend.openeye.openeye_perceive_residues(prot: openeye.oechem.OEGraphMol, preserve_all: bool = False) → openeye.oechem.OEGraphMol[source]

Re-perceive the residues of a protein molecule using OpenEye’s OEPerceiveResidues function, which is necessary when changes are made to the protein to ensure correct atom ordering and CONECT record creation.

Parameters:

  • prot (oechem.OEGraphMol) – The input protein molecule to be processed.

  • preserve_all (bool, optional, default=False) – If True, preserve all residue information, including chain ID, residue number, and residue name.

Returns:

The processed protein molecule with re-perceived residue information.

Return type:

oechem.OEGraphMol