qp.structure.convert_nhie_oxo.update_sin_sdf¶
- qp.structure.convert_nhie_oxo.update_sin_sdf(akg_sdf_path, sin_sdf_path)[source]¶
Replace AKG entries with SIN entries in the ligand SDF file.
Removes all AKG (alpha-ketoglutarate) entries from the original SDF and appends the SIN (succinate) entries from the Protoss-processed temporary file.
- Parameters:
akg_sdf_path (str) – Path to the original SDF file (modified in place).
sin_sdf_path (str) – Path to the temporary SDF file with SIN entries from Protoss.