Mercurial > repos > recetox > matchms_fingerprint_similarity

diff formatter.py @ 1:df85b26201d1 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author recetox
date Thu, 12 Oct 2023 13:28:45 +0000
parents 84af792d3a78
children
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--- a/formatter.py	Tue Jun 27 14:27:04 2023 +0000
+++ b/formatter.py	Thu Oct 12 13:28:45 2023 +0000
@@ -13,10 +13,12 @@
         DataFrame: Scores
         DataFrame: Matches
     """
-    dataframe = DataFrame(columns=['query', 'reference', *scores.scores.score_names])
+    data = []
 
     for i, (row, col) in enumerate(zip(scores.scores.row, scores.scores.col)):
-        dataframe.loc[i] = [scores.queries[col].metadata['compound_name'], scores.references[row].metadata['compound_name'], *scores.scores.data[i]]
+        data.append([scores.queries[col].metadata['compound_name'], scores.references[row].metadata['compound_name'], *scores.scores.data[i]])
+
+    dataframe = DataFrame(data, columns=['query', 'reference', *scores.scores.score_names])
 
     return dataframe