comparison mordred_descriptors.xml @ 3:cc0f89287ecf draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"

2:d074b0c2b54f

<tool id="ctb_mordred_descriptors" name="Calculate molecular descriptors" version="1.2.0">
    <description>with Mordred</description>
    <requirements>
        <requirement type="package" version="1.2.0">mordred</requirement>
    </requirements>
    <command detect_errors="exit_code"><![CDATA[
        python '$__tool_directory__/mordred_descriptors.py'
            -i '${input}'
            --iformat '${input.ext}' 

        <test>
            <param name="input" ftype='sdf' value="10mol.sdf" />
            <param name="header" value="True" />
            <param name="use_3d" value="True" />
            <param name="smi_col" value="False" />
            <output name="output" ftype='tabular' file="10sdf.tab" />
        </test>
        <test>
            <param name="input" ftype='smi' value="8mol.smi" />
            <param name="header" value="True" />
            <param name="use_3d" value="False" />
            <param name="smi_col" value="True" />
            <output name="output" ftype='tabular' file="8smi.tab" />
        </test>
    </tests>

    <help><![CDATA[
Calculates up to 1825 molecular descriptors using the Mordred package. A list of all

3:cc0f89287ecf

<tool id="ctb_mordred_descriptors" name="Calculate molecular descriptors" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
    <macros>
        <token name="@TOOL_VERSION@">1.2.0</token>
        <token name="@GALAXY_VERSION@">0</token>
    </macros>
    <description>with Mordred</description>
    <requirements>
        <requirement type="package" version="@TOOL_VERSION@">mordred</requirement>
    </requirements>
    <command detect_errors="exit_code"><![CDATA[
        python '$__tool_directory__/mordred_descriptors.py'
            -i '${input}'
            --iformat '${input.ext}' 

        <test>
            <param name="input" ftype='sdf' value="10mol.sdf" />
            <param name="header" value="True" />
            <param name="use_3d" value="True" />
            <param name="smi_col" value="False" />
            <output name="output" ftype='tabular' file="10sdf.tab" lines_diff="2"/>
        </test>
        <test>
            <param name="input" ftype='smi' value="8mol.smi" />
            <param name="header" value="True" />
            <param name="use_3d" value="False" />
            <param name="smi_col" value="True" />
            <output name="output" ftype='tabular' file="8smi.tab" lines_diff="2"/>
        </test>
    </tests>

    <help><![CDATA[
Calculates up to 1825 molecular descriptors using the Mordred package. A list of all