Mercurial > repos > recetox > xtb_molecular_optimization
annotate macros.xml @ 1:cba7123c2741 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
| author | recetox |
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| date | Tue, 18 Jun 2024 07:53:15 +0000 |
| parents | d5633eaf3552 |
| children | 6e1ef071fffc |
| rev | line source |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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1 <macros> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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2 <token name="@TOOL_VERSION@">6.6.1</token> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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3 <xml name="creator"> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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4 <creator> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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5 <person |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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6 givenName="Wudmir" |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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7 familyName="Rojas" |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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8 url="https://github.com/wverastegui" |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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9 identifier="0000-0001-7036-9987" /> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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changeset
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10 <person |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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11 givenName="Helge" |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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12 familyName="Hecht" |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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13 url="https://github.com/hechth" |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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changeset
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14 identifier="0000-0001-6744-996X" /> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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15 <organization |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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16 url="https://www.recetox.muni.cz/" |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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17 email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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18 name="RECETOX MUNI"/> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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19 </creator> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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changeset
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20 </xml> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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21 <token name="@HELP@"><![CDATA[ |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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22 XTB Molecular Optimization handles coord and XYZ input formats, as well as, several levels of optimization. |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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23 |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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24 Documentation |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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changeset
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25 The xTB molecular optimization tool is based on the Semiempirical Tight Binding method GFNn-xTB implemented in the xtb (extended tight binding) |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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changeset
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26 program package. Detailed documentation for the xtb program can be found in https://xtb-docs.readthedocs.io/en/latest/optimization.html. |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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27 ]]> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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changeset
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28 </token> |
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d5633eaf3552
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff
changeset
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29 </macros> |
