drugforge.data.backend.openeye.save_openeye_pdb

drugforge.data.backend.openeye.save_openeye_pdb(mol, pdb_fn: str | Path) → Path[source]

Write an OpenEye OEGraphMol object to a PDB file.

Parameters:

mol (oechem.OEGraphMol) – The OEGraphMol object to write to the PDB file.
pdb_fn (Union[str, Path]) – The path of the PDB file to create or overwrite.

Returns:

The path of the PDB file that was written.

Return type:

Path

Notes

This function will overwrite any existing file with the same name as pdb_fn.