Mercurial > repos > bitlab > plidflow
diff 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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--- /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) &>/dev/null </command> + <outputs> + <data name="ligand_pdb" format="pdb" label="Drug PDB file"/> + </outputs> +</tool>