Mercurial > repos > recetox > xtb_molecular_optimization
comparison test-data/initial_mol_molname.xyz @ 1:cba7123c2741 draft
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 | |
| children |
comparison
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| 0:d5633eaf3552 | 1:cba7123c2741 |
|---|---|
| 1 24 | |
| 2 Benzophenone | |
| 3 O -3.17218 -0.41637 0.20834 | |
| 4 C -1.92531 0.00835 -0.27726 | |
| 5 C -3.36523 -1.11584 1.43352 | |
| 6 C -1.88297 0.68848 -1.50133 | |
| 7 C -0.72594 -0.22648 0.42416 | |
| 8 O -3.06572 0.92326 -2.20069 | |
| 9 C -0.65923 1.13249 -2.01579 | |
| 10 C 0.50769 0.20309 -0.09384 | |
| 11 C 0.52725 0.89747 -1.31842 | |
| 12 C 1.73873 -0.06269 0.69160 | |
| 13 C 2.97242 -0.05540 0.17293 | |
| 14 C 4.16274 -0.34771 1.02917 | |
| 15 H -2.81699 -2.08136 1.41259 | |
| 16 H -3.01686 -0.49574 2.28636 | |
| 17 H -4.44664 -1.32462 1.56502 | |
| 18 H -0.74440 -0.75083 1.37062 | |
| 19 H -3.06924 1.41308 -3.08782 | |
| 20 H -0.62733 1.66802 -2.95623 | |
| 21 H 1.44772 1.28256 -1.73388 | |
| 22 H 1.62368 -0.31644 1.73996 | |
| 23 H 3.14017 0.13488 -0.87802 | |
| 24 H 4.23889 0.40538 1.84179 | |
| 25 H 5.08665 -0.30659 0.41501 | |
| 26 H 4.07211 -1.36208 1.47220 |