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comparison PLIDflow/openbabel_conversion_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
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5:97f12f7cc852 6:795e11fac81b
1 <tool id="openbabelConversion_plidflow" name="PLIDflow: Open Babel Dative Bound Conversion">
2 <description>Open Babel converts chemical structures from one file format to another. Use Open Babel to convert to the dative bond form</description>
3 <inputs>
4 <param name="ligand_smi" type="data" format="smi" label="Drug SMI file" help="Convert to the dative bond form"/>
5 </inputs>
6 <command>(obabel $ligand_smi -O $ligand_converted_smi -b) &amp;>/dev/null </command>
7 <outputs>
8 <data name="ligand_converted_smi" format="smi" label="Drug in dative bond form"/>
9 </outputs>
10 </tool>