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diff 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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/PLIDflow/openbabel_conversion_plidflow.xml	Wed Apr 22 06:12:00 2020 -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>