drugforge.data.backend.openeye.load_openeye_pdb

drugforge.data.backend.openeye.load_openeye_pdb(pdb_fn: str | Path, alt_loc: bool = False) → openeye.oechem.OEGraphMol[source]

Load an OpenEye OEGraphMol from a PDB file.

Parameters:

  • pdb_fn (Union[str, Path]) – The path to the input PDB file.

  • alt_loc (bool, optional) – Whether to keep track of alternate locations, by default False.

Returns:

The OEGraphMol loaded from the input file.

Return type:

oechem.OEGraphMol

Raises:

  • FileNotFoundError – If the specified file does not exist.

  • oechem.OEError – If the CIF file cannot be opened.