Mercurial > repos > recetox > matchms_convert

comparison formatter.py @ 4:d4609fbf8ca3 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 13:30:20 +0000
parents b9cc12600553
children
comparison
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3:b9cc12600553 4:d4609fbf8ca3
11 11
12 Returns: 12 Returns:
13 DataFrame: Scores 13 DataFrame: Scores
14 DataFrame: Matches 14 DataFrame: Matches
15 """ 15 """
16 dataframe = DataFrame(columns=['query', 'reference', *scores.scores.score_names]) 16 data = []
17 17
18 for i, (row, col) in enumerate(zip(scores.scores.row, scores.scores.col)): 18 for i, (row, col) in enumerate(zip(scores.scores.row, scores.scores.col)):
19 dataframe.loc[i] = [scores.queries[col].metadata['compound_name'], scores.references[row].metadata['compound_name'], *scores.scores.data[i]] 19 data.append([scores.queries[col].metadata['compound_name'], scores.references[row].metadata['compound_name'], *scores.scores.data[i]])
20
21 dataframe = DataFrame(data, columns=['query', 'reference', *scores.scores.score_names])
20 22
21 return dataframe 23 return dataframe
22 24
23 25
24 def load_data(scores_filename: str) -> DataFrame: 26 def load_data(scores_filename: str) -> DataFrame: