drugforge.data.schema.ligand.write_ligands_to_multi_sdf

drugforge.data.schema.ligand.write_ligands_to_multi_sdf(sdf_name: str | Path, ligands: list[Ligand], overwrite=False)

Dumb way to do this, but just write out each ligand to the same. Alternate way would be to flush each to OEMol and then write out using OE but seems convoluted.

Note that this will overwrite the file if it exists unless overwrite is set to False

Parameters:

• sdf_name (Union[str, Path]) – Path to the SDF file

• ligands (list[Ligand]) – List of ligands to write out

• overwrite (bool, optional) – Overwrite the file if it exists, by default False

Raises:

• FileExistsError – If the file exists and overwrite is False

• ValueError – If the sdf_name does not end in .sdf