diff --git a/tools/matchms/formatter.py b/tools/matchms/formatter.py index 7bb4b4529..0d58ececd 100644 --- a/tools/matchms/formatter.py +++ b/tools/matchms/formatter.py @@ -13,10 +13,12 @@ def scores_to_dataframe(scores): 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 diff --git a/tools/matchms/matchms_formatter.xml b/tools/matchms/matchms_formatter.xml index 3ba3822d1..10abc2f5d 100644 --- a/tools/matchms/matchms_formatter.xml +++ b/tools/matchms/matchms_formatter.xml @@ -1,4 +1,4 @@ - + reformat scores object of matchms to long format table