view pbf_ev.xml @ 1:1c7a7b74f677 draft default tip

"planemo upload for repository commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author bgruening
date Mon, 27 Jul 2020 11:38:58 -0400
parents 38b8e1d2bb78
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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>
        <token name="@GALAXY_VERSION@">0</token>
    <expand macro="requirements" />
    <command detect_errors="exit_code"><![CDATA[
            -i '$infile'
            -if sdf
            -of sdf
            -o outp &>> $logfile &&
        ##cat outp_metrics.txt &>> $logfile &&
        gzip -d outp.sdf.gz
        <param name="infile" type="data" format="sdf" label="Input file" help="Input file in SDF format"/>

    <expand macro="outputs" />

            <param name="infile" value="Kinase_inhibs.sdf" ftype="sdf"/>
            <output name="logfile">
                    <has_text text="Handled 36 molecules, resulting in 36 outputs"/>

.. class:: infomark

**What this tool does**

Calculate plane of best fit for molecules.

.. class:: infomark


| - Input file in `SDF Format`_

.. _SDF Format:


.. class:: infomark


SD-file with plane of best fit.

    <expand macro="citations"/>