From dfc4ae87a571198a460aed3a6a68c44d29c25e86 Mon Sep 17 00:00:00 2001 From: yokochi47 Date: Tue, 21 Jan 2025 14:24:51 +0900 Subject: [PATCH] DAOTHER-8905: Correctable atom nomenclature mismatch should be allowed --- wwpdb/utils/nmr/NmrDpUtility.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/wwpdb/utils/nmr/NmrDpUtility.py b/wwpdb/utils/nmr/NmrDpUtility.py index 6b00f97a..5055f44a 100644 --- a/wwpdb/utils/nmr/NmrDpUtility.py +++ b/wwpdb/utils/nmr/NmrDpUtility.py @@ -46960,7 +46960,11 @@ def get_coord_atom_site_of(chain_id, seq_id, comp_id): if seq_key in coord_unobs_atom and atom_id_ in coord_unobs_atom[seq_key]['atom_ids']: coord_issue = True - if content_subtype.startswith('spectral_peak'): + _atom_id, _, _ = self.__getAtomIdListWithAmbigCode(comp_id, atom_id_ + '%') + + if content_subtype.startswith('spectral_peak')\ + or (len(_atom_id) > 0 and coord_atom_site_ is not None and _atom_id[0] in coord_atom_site_['atom_id']): + self.report.warning.appendDescription('atom_nomenclature_mismatch', {'file_name': file_name, 'sf_framecode': sf_framecode, 'category': lp_category, 'description': err})