Mercurial > repos > bgruening > openbabel
diff modify/remove_protonation_state.xml @ 2:125da3a296ca draft default tip
Uploaded
author | bgruening |
---|---|
date | Wed, 15 Jul 2015 12:13:08 -0400 |
parents | 527ecd2fc500 |
children |
line wrap: on
line diff
--- a/modify/remove_protonation_state.xml Wed Aug 21 03:06:02 2013 -0400 +++ b/modify/remove_protonation_state.xml Wed Jul 15 12:13:08 2015 -0400 @@ -5,11 +5,13 @@ <requirement type="package" version="2.3.2">openbabel</requirement> </requirements> <command interpreter='python'> +<![CDATA[ remove_protonation_state.py -i $infile -o $outfile --iformat "${infile.ext}" - 2>&1 + 2>&1 +]]> </command> <inputs> <param name="infile" type="data" format="sdf,smi,mol,inchi" label="Molecule file" help="Dataset missing? See TIP below"/> @@ -22,6 +24,7 @@ </test> </tests> <help> +<![CDATA[ .. class:: infomark @@ -39,5 +42,6 @@ .. _Open Babel: http://openbabel.org/wiki/Main_Page +]]> </help> </tool>