<tool id="retip_descriptors" name="Retip chemical descriptors" version="@TOOL_VERSION@+galaxy3">
    <description>for retention time prediction</description>
    <macros>
        <import>macros.xml</import>
    </macros>
    <expand macro="creator"/>

    <expand macro="requirements"/>
    <command detect_errors="exit_code"><![CDATA[
          /run.sh chemdesc.R '$compounds' 'descriptors.h5'
      ]]>
    </command>
    <inputs>
        <param name="compounds" label="Select Compounds Dataset" type="data" format="tabular" optional="false"/>
    </inputs>
    <outputs>
        <data format="h5" name="output1" label="Descriptors.h5 Dataset"
              from_work_dir="descriptors.h5"/>
    </outputs>
    <tests>
        <test expect_num_outputs="1">
            <param name="compounds" value="compounds-small.tsv"/>
            <output name="output1" file="descriptors.h5" ftype="h5" compare="sim_size" delta="1000"/>
        </test>
    </tests>
    <help>
        <![CDATA[
        .. class:: infomark

        This tool **computes chemical descriptors** with CDK a JAVA based open source project aimed at cheminformatics.

        @HELP@
        ]]>
    </help>
    <expand macro="citations"/>
</tool>