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
date Thu, 25 Jul 2024 14:27:18 +0000
parents d5633eaf3552
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d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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1 <macros>
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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2 <token name="@TOOL_VERSION@">6.6.1</token>
2
6e1ef071fffc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
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3 <xml name="edam">
6e1ef071fffc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
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4 <edam_topics>
6e1ef071fffc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
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5 <edam_topic>topic_3332</edam_topic>
6e1ef071fffc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
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6 </edam_topics>
6e1ef071fffc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
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7 <edam_operations>
6e1ef071fffc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
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8 <edam_operation>operation_0297</edam_operation>
6e1ef071fffc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
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9 </edam_operations>
6e1ef071fffc planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 68505a19637f8374cc5bde7e6b9370647a064ca9
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10 </xml>
0
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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11 <xml name="creator">
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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12 <creator>
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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13 <person
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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14 givenName="Wudmir"
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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15 familyName="Rojas"
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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16 url="https://github.com/wverastegui"
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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17 identifier="0000-0001-7036-9987" />
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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18 <person
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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19 givenName="Helge"
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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20 familyName="Hecht"
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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21 url="https://github.com/hechth"
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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22 identifier="0000-0001-6744-996X" />
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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23 <organization
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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24 url="https://www.recetox.muni.cz/"
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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25 email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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26 name="RECETOX MUNI"/>
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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27 </creator>
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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28 </xml>
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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29 <token name="@HELP@"><![CDATA[
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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30 XTB Molecular Optimization handles coord and XYZ input formats, as well as, several levels of optimization.
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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31
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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32 Documentation
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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33 The xTB molecular optimization tool is based on the Semiempirical Tight Binding method GFNn-xTB implemented in the xtb (extended tight binding)
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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34 program package. Detailed documentation for the xtb program can be found in https://xtb-docs.readthedocs.io/en/latest/optimization.html.
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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35 ]]>
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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36 </token>
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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37 </macros>