Mercurial > repos > bgruening > sdf_to_tab
changeset 3:71bc02c59d3a draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a03b1b7b283901a1510562f1e6eba41f70afaac4"
| author | bgruening |
|---|---|
| date | Mon, 23 Mar 2020 15:57:35 -0400 |
| parents | 40ff81f67f5e |
| children | 55553120df69 |
| files | sdf_to_tab.py sdf_to_tab.xml |
| diffstat | 2 files changed, 3 insertions(+), 2 deletions(-) [+] |
line wrap: on
line diff
--- a/sdf_to_tab.py Sat Mar 21 14:03:27 2020 -0400 +++ b/sdf_to_tab.py Mon Mar 23 15:57:35 2020 -0400 @@ -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")
--- a/sdf_to_tab.xml Sat Mar 21 14:03:27 2020 -0400 +++ b/sdf_to_tab.xml Mon Mar 23 15:57:35 2020 -0400 @@ -1,4 +1,4 @@ -<tool id="sdf_to_tab" name="Extract values from an SD-file" version="@VERSION@.1"> +<tool id="sdf_to_tab" name="Extract values from an SD-file" version="@VERSION@.2"> <macros> <token name="@VERSION@">2019.03.1</token> </macros>