qp.structure.convert_nhie_oxo.add_oxo_sin

qp.structure.convert_nhie_oxo.add_oxo_sin(pdb_path)

Convert an NHIE structure from resting to reactive state.

Main orchestration function that: 1. Converts water/NO ligands near iron to OXO 2. Places OXO manually if no suitable ligand found 3. Converts AKG to succinate (SIN)

The original file is backed up with _akg suffix.

Parameters:

pdb_path (str) – Path to the PDB file (modified in place).