Mercurial > repos > bitlab > plidflow
view PLIDflow/openbabel_SDF_plidflow.xml @ 6:795e11fac81b draft default tip
Included new tools for standardization
author | bitlab |
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date | Wed, 22 Apr 2020 06:12:00 -0400 |
parents | 6fcfa4756040 |
children |
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<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) &>/dev/null </command> <outputs> <data name="ligand_pdb" format="pdb" label="Drug PDB file"/> </outputs> </tool>