Mercurial > repos > recetox > xtb_molecular_optimization

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
author recetox
date Tue, 18 Jun 2024 07:53:15 +0000
parents d5633eaf3552
children 6e1ef071fffc
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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>