Mercurial > repos > recetox > xtb_molecular_optimization

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author recetox
date Thu, 12 Oct 2023 13:45:50 +0000
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<macros>
    <token name="@TOOL_VERSION@">6.6.1</token>
    <xml name="creator">
    <creator>
        <person
            givenName="Wudmir"
            familyName="Rojas"
            url="https://github.com/wverastegui"
            identifier="0000-0001-7036-9987" />
        <person
            givenName="Helge"
            familyName="Hecht"
            url="https://github.com/hechth"
            identifier="0000-0001-6744-996X" />
        <organization
            url="https://www.recetox.muni.cz/"
            email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
            name="RECETOX MUNI"/>
    </creator>
    </xml>
    <token name="@HELP@"><![CDATA[
            XTB Molecular Optimization handles coord and XYZ input formats, as well as, several levels of optimization.
        
            Documentation
                The xTB molecular optimization tool is based on the Semiempirical Tight Binding method GFNn-xTB implemented in the xtb (extended tight binding) 
                program package. Detailed documentation for the xtb program can be found in https://xtb-docs.readthedocs.io/en/latest/optimization.html.        
    ]]>
    </token>
</macros>