view msmetaenhancer.xml @ 2:8338640d8676 draft

"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit fc4fc95ed79d03b2f8d075d0df27d75eb93c58ea"

<tool id="msmetaenhancer" name="MSMetaEnhancer" version="@TOOL_VERSION@+galaxy1">
    <description>annotate MS data</description>

    <macros>
        <import>macros.xml</import>
    </macros>
    <expand macro="creator"/>

    <requirements>
        <requirement type="package" version="@TOOL_VERSION@">msmetaenhancer</requirement>
    </requirements>

    <command detect_errors="exit_code"><![CDATA[
        sh ${msmetaenhancer_python_cli}
    ]]> </command>

    <configfiles>
        <configfile name="msmetaenhancer_python_cli">
            python3 ${__tool_directory__}/msmetaenhancer_wrapper.py \
            --input_file "$input_file" \
            --output_file "$output_file" \
            #if $options.output_log:
            --log_file "$log_file"\
            #end if
            #if len($ordered_jobs) != 0:
                #set ordered_jobs = ",".join([str($job.ordered_jobs_select) for $job in $ordered_jobs]) + ","
            #else:
                #set ordered_jobs = ""
            #end if
            #if $jobs != 'None':
                #set random_jobs = str($jobs)
            #else:
                #set random_jobs = ""
            #end if
            #set all_jobs = str($ordered_jobs) + str($random_jobs)
            --jobs "$all_jobs"
        </configfile>
    </configfiles>

    <inputs>
        <param label="Input spectra dataset" name="input_file" type="data" format="msp" />

        <repeat name="ordered_jobs" title="Ordered conversions">
            <param name="ordered_jobs_select" type="select" label="Available conversions" multiple="false" optional="true">
                <expand macro="job_options" />
            </param>
        </repeat>

        <param name="jobs" type="select" label="Other conversions" multiple="true" optional="true">
            <expand macro="job_options" />
        </param>

        <section name="options" title="Options">
            <param label="Save the log file" name="output_log" type="boolean" truevalue="TRUE" falsevalue="FALSE"
                   checked="false" help="Preserve a log with details about the annotation process."/>
        </section>
    </inputs>

    <outputs>
        <data label="MSMetaEnhancer on ${on_string}" name="output_file" format="msp" />
        <data label="Log of MSMetaEnhancer on ${on_string}" name="log_file" format="txt">
           <filter>options['output_log']</filter>
       </data>
    </outputs>

    <tests>
        <test>
            <param name="input_file" value="sample.msp" ftype="msp" />
            <param name="jobs" value="compound_name inchi PubChem,inchi canonical_smiles PubChem"/>
            <output name="output_file" file="sample_out.msp" ftype="msp"/>
        </test>
    </tests>

    <help>
        <![CDATA[
        @HELP@
        ]]>
    </help>

</tool>