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

Included new tools for standardization
author bitlab
date Wed, 22 Apr 2020 06:12:00 -0400
parents 6fcfa4756040
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/PLIDflow/openbabel_SDF_plidflow.xml	Wed Apr 22 06:12:00 2020 -0400
@@ -0,0 +1,10 @@
+<tool id="openbabelSDF_plidflow" name="PLIDflow: Open Babel SDF">
+  <description>Open Babel converts chemical structures from one file format to another. Use Open Babel to convert SDF files to PDF files</description>
+  <inputs>
+	  <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."/>
+  </inputs>
+  <command>(obabel -i sdf $ligand_sdf -o pdb -O $ligand_pdb) &amp;>/dev/null </command>
+  <outputs>
+    <data name="ligand_pdb" format="pdb" label="Drug PDB file"/>
+  </outputs>
+</tool>