Mercurial > repos > bgruening > enumerate_charges
changeset 2:5981893078ad draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a03b1b7b283901a1510562f1e6eba41f70afaac4"
| author | bgruening |
|---|---|
| date | Mon, 23 Mar 2020 19:55:45 +0000 |
| parents | d84dc786ccb9 |
| children | 05f42f1f1a7a |
| files | sdf_to_tab.py |
| diffstat | 1 files changed, 2 insertions(+), 1 deletions(-) [+] |
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--- a/sdf_to_tab.py Sat Mar 21 18:01:47 2020 +0000 +++ b/sdf_to_tab.py Mon Mar 23 19:55:45 2020 +0000 @@ -26,7 +26,8 @@ print("Molecule could not be read - skipped.") df = df.astype({'Index': int}).set_index('Index') - df.to_csv(vars.out, sep='\t', header=vars.header) + sorted_cols = sorted(df.columns.values.tolist()) + df.to_csv(vars.out, sep='\t', header=vars.header, columns=sorted_cols) def main(): parser = argparse.ArgumentParser(description="Convert SDF to tabular")