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 (2020-03-23)
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>