fix: investigate hits edge case

biorack · Apr 24, 2024 · ae0dab3 · ae0dab3
1 parent d5daa2f
commit ae0dab3
Showing 1 changed file with 7 additions and 2 deletions.
diff --git a/metatlas/plots/dill2plots.py b/metatlas/plots/dill2plots.py
@@ -2260,8 +2260,13 @@ def get_hits_per_compound(cos: Type[CosineHungarian], inchi_key: str,
 
     filtered_msms_data = msms_data[msms_data['inchi_key']==inchi_key].reset_index(drop=True).drop(columns=['inchi_key', 'precursor_mz']).copy()
 
-    scores_matches = cos.matrix(filtered_msms_data.matchms_spectrum.tolist(),
-                                filtered_msms_refs.matchms_spectrum.tolist())
+    try:
+        scores_matches = cos.matrix(filtered_msms_data.matchms_spectrum.tolist(),
+                                    filtered_msms_refs.matchms_spectrum.tolist())
+    except:
+        filtered_msms_data.to_json('failed_msms_data.json')
+        filtered_msms_refs.to_json('failed_msms_refs.json')
+        raise Excpetion("MatchMS Scoring Failed :(")
 
     inchi_msms_hits = pd.merge(filtered_msms_data, filtered_msms_refs.drop(columns=['name', 'adduct']), how='cross')
     inchi_msms_hits['score'] = scores_matches['score'].flatten()