Mercurial > repos > bitlab > plidflow
comparison 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 |
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| 5:97f12f7cc852 | 6:795e11fac81b |
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| 1 <tool id="openbabelSDF_plidflow" name="PLIDflow: Open Babel SDF"> | |
| 2 <description>Open Babel converts chemical structures from one file format to another. Use Open Babel to convert SDF files to PDF files</description> | |
| 3 <inputs> | |
| 4 <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."/> | |
| 5 </inputs> | |
| 6 <command>(obabel -i sdf $ligand_sdf -o pdb -O $ligand_pdb) &>/dev/null </command> | |
| 7 <outputs> | |
| 8 <data name="ligand_pdb" format="pdb" label="Drug PDB file"/> | |
| 9 </outputs> | |
| 10 </tool> |