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comparison 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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14:5258b01f1f24 15:ec87a42dccec
1 <tool id="ctb_remove_protonation_state" name="Remove protonation state"> 1 <tool id="ctb_remove_protonation_state" name="Remove protonation state" version="0.1">
2 <description>of every atom</description> 2 <description>of every atom</description>
3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism> 3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism>
4 <requirements>
5 <requirement type="package" version="2.3.2">openbabel</requirement>
6 </requirements>
4 <command interpreter='python'> 7 <command interpreter='python'>
5 remove_protonation_state.py 8 remove_protonation_state.py
6 -i $infile 9 -i $infile
7 -o $outfile 10 -o $outfile
8 --iformat "${infile.ext}" 11 --iformat "${infile.ext}"