Mercurial > repos > recetox > xtb_molecular_optimization
comparison macros.xml @ 0:d5633eaf3552 draft
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 |
| parents | |
| children | 6e1ef071fffc |
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| -1:000000000000 | 0:d5633eaf3552 |
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| 1 <macros> | |
| 2 <token name="@TOOL_VERSION@">6.6.1</token> | |
| 3 <xml name="creator"> | |
| 4 <creator> | |
| 5 <person | |
| 6 givenName="Wudmir" | |
| 7 familyName="Rojas" | |
| 8 url="https://github.com/wverastegui" | |
| 9 identifier="0000-0001-7036-9987" /> | |
| 10 <person | |
| 11 givenName="Helge" | |
| 12 familyName="Hecht" | |
| 13 url="https://github.com/hechth" | |
| 14 identifier="0000-0001-6744-996X" /> | |
| 15 <organization | |
| 16 url="https://www.recetox.muni.cz/" | |
| 17 email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" | |
| 18 name="RECETOX MUNI"/> | |
| 19 </creator> | |
| 20 </xml> | |
| 21 <token name="@HELP@"><![CDATA[ | |
| 22 XTB Molecular Optimization handles coord and XYZ input formats, as well as, several levels of optimization. | |
| 23 | |
| 24 Documentation | |
| 25 The xTB molecular optimization tool is based on the Semiempirical Tight Binding method GFNn-xTB implemented in the xtb (extended tight binding) | |
| 26 program package. Detailed documentation for the xtb program can be found in https://xtb-docs.readthedocs.io/en/latest/optimization.html. | |
| 27 ]]> | |
| 28 </token> | |
| 29 </macros> |