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 cba7123c2741
children
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cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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1 24
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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2 Benzophenone
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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3 O -3.17218 -0.41637 0.20834
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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4 C -1.92531 0.00835 -0.27726
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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5 C -3.36523 -1.11584 1.43352
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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6 C -1.88297 0.68848 -1.50133
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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7 C -0.72594 -0.22648 0.42416
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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8 O -3.06572 0.92326 -2.20069
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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9 C -0.65923 1.13249 -2.01579
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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10 C 0.50769 0.20309 -0.09384
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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11 C 0.52725 0.89747 -1.31842
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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12 C 1.73873 -0.06269 0.69160
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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13 C 2.97242 -0.05540 0.17293
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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14 C 4.16274 -0.34771 1.02917
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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15 H -2.81699 -2.08136 1.41259
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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16 H -3.01686 -0.49574 2.28636
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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17 H -4.44664 -1.32462 1.56502
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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18 H -0.74440 -0.75083 1.37062
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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19 H -3.06924 1.41308 -3.08782
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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20 H -0.62733 1.66802 -2.95623
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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21 H 1.44772 1.28256 -1.73388
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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22 H 1.62368 -0.31644 1.73996
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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23 H 3.14017 0.13488 -0.87802
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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24 H 4.23889 0.40538 1.84179
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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25 H 5.08665 -0.30659 0.41501
cba7123c2741 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit 070a3fd9e44e71efcf7a4490d91d1cee5a4711ce
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26 H 4.07211 -1.36208 1.47220