DAOTHER-9252: Performance optimization for large molecular assembly

wwPDB · Apr 10, 2024 · 4a2b2b0 · 4a2b2b0
1 parent 4e9f961
commit 4a2b2b0
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Showing 4 changed files with 11,332 additions and 11,326 deletions.
diff --git a/wwpdb/utils/nmr/NmrDpUtility.py b/wwpdb/utils/nmr/NmrDpUtility.py
@@ -47561,6 +47561,10 @@ def __testTautomerOfHistidinePerModel(self):
             if 'auth_chain_id' in ps:
                 auth_chain_id = ps['auth_chain_id']
 
+            if len(cif_polymer_sequence) >= LEN_MAJOR_ASYM_ID:
+                if auth_chain_id not in LARGE_ASYM_ID:
+                    continue
+
             for seq_id, comp_id in zip(ps['seq_id'], ps['comp_id']):
 
                 if not isLikeHis(comp_id, self.__ccU):

diff --git a/wwpdb/utils/nmr/mr/ParserListenerUtil.py b/wwpdb/utils/nmr/mr/ParserListenerUtil.py
@@ -5351,6 +5351,9 @@ def isLikePheOrTyr(compId, ccU):
     if compId in ('PHE', 'TYR'):
         return True
 
+    if compId in monDict3:
+        return False
+
     if ccU.updateChemCompDict(compId):
         _refAtomIdList = [cca[ccU.ccaAtomId] for cca in ccU.lastAtomList]
         if 'CD1' not in _refAtomIdList or 'CD2' not in _refAtomIdList: