comparison ob_addh.xml @ 13:f697d9601273 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 1fe240ef0064a1a4a66d9be1ccace53824280b75"

12:43167f164076

<tool id="openbabel_addh" name="Add hydrogen atoms" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
    <description>at a certain pH value</description>
    <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
    <macros>
        <import>macros.xml</import>
        <token name="@GALAXY_VERSION@">0</token>
    </macros>
    <expand macro="requirements"/>
    <command detect_errors="aggressive">
<![CDATA[
        python $__tool_directory__/ob_addh.py

            $polar
            --pH "${pH_value}"
]]>
    </command>
    <inputs>
        <expand macro="infile_all_types"/>
        <param name="polar" type="boolean" truevalue="--polar" falsevalue="" label="Add hydrogens to polar atoms only (i.e. not to carbon atoms)"/>
        <param name="pH_value" type="float" value="7.4" min="0" max="14" label="Specify pH value"/>
    </inputs>
    <outputs>
        <expand macro="output_like_input"/>

13:f697d9601273

<tool id="openbabel_addh" name="Add hydrogen atoms" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
    <description>at a certain pH value</description>
    <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
    <macros>
        <import>macros.xml</import>
        <token name="@GALAXY_VERSION@">1</token>
    </macros>
    <expand macro="requirements"/>
    <command detect_errors="aggressive">
<![CDATA[
        python $__tool_directory__/ob_addh.py

            $polar
            --pH "${pH_value}"
]]>
    </command>
    <inputs>
        <expand macro="infile_all_types_except_inchi"/>
        <param name="polar" type="boolean" truevalue="--polar" falsevalue="" label="Add hydrogens to polar atoms only (i.e. not to carbon atoms)"/>
        <param name="pH_value" type="float" value="7.4" min="0" max="14" label="Specify pH value"/>
    </inputs>
    <outputs>
        <expand macro="output_like_input"/>