Mercurial > repos > bgruening > ctb_im_pbf_ev
view pbf_ev.xml @ 1:1c7a7b74f677 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author | bgruening |
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date | Mon, 27 Jul 2020 11:38:58 -0400 |
parents | 38b8e1d2bb78 |
children |
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<tool id="ctb_im_pbf_ev" name="Calculate plane of best fit for molecules" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> <description>using RDKit</description> <macros> <import>macros.xml</import> <token name="@GALAXY_VERSION@">0</token> </macros> <expand macro="requirements" /> <command detect_errors="exit_code"><![CDATA[ pbf_ev -i '$infile' -if sdf --meta -of sdf -o outp &>> $logfile && ##cat outp_metrics.txt &>> $logfile && gzip -d outp.sdf.gz ]]></command> <inputs> <param name="infile" type="data" format="sdf" label="Input file" help="Input file in SDF format"/> </inputs> <expand macro="outputs" /> <tests> <test> <param name="infile" value="Kinase_inhibs.sdf" ftype="sdf"/> <output name="logfile"> <assert_contents> <has_text text="Handled 36 molecules, resulting in 36 outputs"/> </assert_contents> </output> </test> </tests> <help><![CDATA[ .. class:: infomark **What this tool does** Calculate plane of best fit for molecules. .. class:: infomark **Input** | - Input file in `SDF Format`_ .. _SDF Format: http://en.wikipedia.org/wiki/Chemical_table_file .. _SMILES: http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification ----- .. class:: infomark **Output** SD-file with plane of best fit. ]]></help> <expand macro="citations"/> </tool>