drugforge.data.backend.openeye.load_openeye_cif

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

Load an OpenEye OEGraphMol object from a CIF file.

Parameters:

  • cif_fn (Union[str, Path]) – The path of the CIF file to read.

  • alt_loc (bool, optional) – If True, include alternative locations for atoms in the resulting OEGraphMol object. Default is False.

Returns:

The OEGraphMol object read from the CIF file.

Return type:

oechem.OEGraphMol

Raises:

  • FileNotFoundError – If the specified file does not exist.

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

Notes

This function will raise an exception if the specified file does not exist or if the CIF file cannot be opened. If alt_loc is True, the resulting OEGraphMol object will include alternative locations for atoms.