Mercurial > repos > bgruening > enumerate_charges

diff sdf_to_tab.py @ 2:2a868592ebcb draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit a03b1b7b283901a1510562f1e6eba41f70afaac4"
author bgruening
date Mon, 23 Mar 2020 15:57:15 -0400
parents 3d96dc99698f
children bbbf5fb356dd
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line diff
--- a/sdf_to_tab.py	Sat Mar 21 14:03:09 2020 -0400
+++ b/sdf_to_tab.py	Mon Mar 23 15:57:15 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")