drugforge.data.backend.openeye.load_openeye_smi

drugforge.data.backend.openeye.load_openeye_smi(smi_fn: str | Path) → list[openeye.oechem.OEGraphMol][source]

Load an OpenEye SMILES file containing a set of molecules and return them as OpenEye OEGraphMol objects. :Parameters: smi_fn (Union[str, Path]) – Path to the SMILES file to load.

Returns:

A list of OpenEye OEGraphMol objects corresponding to the data from the SMI file.

Return type:

list[oechem.OEGraphMol]

Raises:

  • FileNotFoundError – If the specified file does not exist.

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