Mercurial > repos > bgruening > openbabel
view modify/remove_protonation_state.xml @ 2:125da3a296ca draft default tip
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author | bgruening |
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date | Wed, 15 Jul 2015 12:13:08 -0400 |
parents | 527ecd2fc500 |
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<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'> <![CDATA[ remove_protonation_state.py -i $infile -o $outfile --iformat "${infile.ext}" 2>&1 ]]> </command> <inputs> <param name="infile" type="data" format="sdf,smi,mol,inchi" label="Molecule file" help="Dataset missing? See TIP below"/> </inputs> <outputs> <data format_source="infile" name="outfile" /> </outputs> <tests> <test> </test> </tests> <help> <![CDATA[ .. class:: infomark **What this tool does** Removes the protonation state of every atom. ----- .. class:: infomark **Cite** `Open Babel`_ .. _Open Babel: http://openbabel.org/wiki/Main_Page ]]> </help> </tool>