qp.structure.convert_nhie_oxo.update_oxo_sdf¶
- qp.structure.convert_nhie_oxo.update_oxo_sdf(pdb_path, sdf_path)[source]¶
Append OXO entries to the ligand SDF file.
Creates SDF entries for OXO residues with -2 formal charge so that the charge embedding correctly accounts for the oxo ligand.
- Parameters:
pdb_path (str) – Path to the PDB file containing OXO residues.
sdf_path (str) – Path to the SDF file to append to.