Mercurial > repos > bgruening > openbabel

diff modify/remove_protonation_state.xml @ 15:ec87a42dccec

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ChemicalToolBoX update.
author Bjoern Gruening <bjoern.gruening@gmail.com>
date Sat, 01 Jun 2013 20:02:50 +0200
parents e8dce9596b4c
children 3d3e7c1d0f49
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--- a/modify/remove_protonation_state.xml	Fri May 31 22:31:31 2013 +0200
+++ b/modify/remove_protonation_state.xml	Sat Jun 01 20:02:50 2013 +0200
@@ -1,6 +1,9 @@
-<tool id="ctb_remove_protonation_state" name="Remove protonation state">
+<tool id="ctb_remove_protonation_state" name="Remove protonation state" version="0.1">
     <description>of every atom</description>
     <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism>
+    <requirements>
+        <requirement type="package" version="2.3.2">openbabel</requirement>
+    </requirements>
     <command interpreter='python'>
     remove_protonation_state.py
         -i $infile