qp.protonate.fix.res_priority¶
- qp.protonate.fix.res_priority(res, res_info, center_residues)[source]¶
Compute a priority score for a residue during partial occupancy resolution.
Higher scores mean higher priority (kept over lower-priority residues). Center residues get the highest priority, followed by standard amino acids, then non-standard residues scored by atom count and average occupancy.
- Parameters:
res (Bio.PDB.Residue.Residue) – The residue to score.
res_info (dict) – Partial occupancy info dict with
'avg_occupancy'and'num_atom'keys.center_residues (CenterResidue) – The center residue definition for the current structure.
- Returns:
Priority score.
- Return type:
float