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view 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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<tool id="openbabelConversion_plidflow" name="PLIDflow: Open Babel Dative Bound Conversion">
  <description>Open Babel converts chemical structures from one file format to another. Use Open Babel to convert to the dative bond form</description>
  <inputs>
	  <param name="ligand_smi" type="data" format="smi" label="Drug SMI file" help="Convert to the dative bond form"/>
  </inputs>
  <command>(obabel $ligand_smi -O $ligand_converted_smi -b) &amp;>/dev/null </command>
  <outputs>
    <data name="ligand_converted_smi" format="smi" label="Drug in dative bond form"/>
  </outputs>
</tool>