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annotate PLIDflow/openbabel_SMI_plidflow.xml @ 3:d45ae17b4470 draft

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Removed modeller which was not necessary anymore
author bitlab
date Mon, 27 Jan 2020 02:49:46 -0500
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1 <tool id="openbabelSMI_plidflow" name="PLIDflow: Open Babel SMI">
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2 <description>Open Babel converts chemical structures from one file format to another. Use Open Babel to convert SMI files to SDF files</description>
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3 <inputs>
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4 <param name="ligand_smi" type="data" format="smi" label="Drug SMI file" help="Open Babel is a chemical toolbox designed to speak the many languages of chemical data. To convert Line notation SMILES (Simplified Molecular Input Line Entry System) to coordinate data and bond matrix information in structure Data Format (SDF) format"/>
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5 </inputs>
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6 <command>(obabel -i smi $ligand_smi -o sdf -O $ligand_sdf --gen3D) &amp;>/dev/null </command>
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7 <outputs>
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8 <data name="ligand_sdf" format="sdf" label="Drug SDF file"/>
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9 </outputs>
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10 </tool>