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annotate PLIDflow/openbabel_SDF_plidflow.xml @ 6:795e11fac81b draft default tip

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Included new tools for standardization
author bitlab
date Wed, 22 Apr 2020 06:12:00 -0400
parents 6fcfa4756040
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1 <tool id="openbabelSDF_plidflow" name="PLIDflow: Open Babel SDF">
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2 <description>Open Babel converts chemical structures from one file format to another. Use Open Babel to convert SDF files to PDF files</description>
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3 <inputs>
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4 <param name="ligand_sdf" type="data" format="sdf" label="Drug SDF file" help="Open Babel is a chemical toolbox designed to speak the many languages of chemical data. To convert SDF file to Protein Data Bank (PDB) format describing the three-dimensional structures of molecules."/>
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5 </inputs>
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6 <command>(obabel -i sdf $ligand_sdf -o pdb -O $ligand_pdb) &amp;>/dev/null </command>
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7 <outputs>
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8 <data name="ligand_pdb" format="pdb" label="Drug PDB file"/>
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9 </outputs>
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10 </tool>