Mercurial > repos > bgruening > ctb_im_pbf_ev
diff pbf_ev.xml @ 0:38b8e1d2bb78 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author | bgruening |
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date | Tue, 21 Jul 2020 05:26:38 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/pbf_ev.xml Tue Jul 21 05:26:38 2020 -0400 @@ -0,0 +1,61 @@ +<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>