Mercurial > repos > recetox > xtb_molecular_optimization
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
author | recetox |
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date | Thu, 25 Jul 2024 14:27:18 +0000 |
parents | d5633eaf3552 |
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<macros> <token name="@TOOL_VERSION@">6.6.1</token> <xml name="edam"> <edam_topics> <edam_topic>topic_3332</edam_topic> </edam_topics> <edam_operations> <edam_operation>operation_0297</edam_operation> </edam_operations> </xml> <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>