Mercurial > repos > recetox > xtb_molecular_optimization

diff test-data/initial_mol_molname.xyz @ 1:cba7123c2741 draft

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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
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/initial_mol_molname.xyz	Tue Jun 18 07:53:15 2024 +0000
@@ -0,0 +1,26 @@
+24
+Benzophenone
+O         -3.17218       -0.41637        0.20834
+C         -1.92531        0.00835       -0.27726
+C         -3.36523       -1.11584        1.43352
+C         -1.88297        0.68848       -1.50133
+C         -0.72594       -0.22648        0.42416
+O         -3.06572        0.92326       -2.20069
+C         -0.65923        1.13249       -2.01579
+C          0.50769        0.20309       -0.09384
+C          0.52725        0.89747       -1.31842
+C          1.73873       -0.06269        0.69160
+C          2.97242       -0.05540        0.17293
+C          4.16274       -0.34771        1.02917
+H         -2.81699       -2.08136        1.41259
+H         -3.01686       -0.49574        2.28636
+H         -4.44664       -1.32462        1.56502
+H         -0.74440       -0.75083        1.37062
+H         -3.06924        1.41308       -3.08782
+H         -0.62733        1.66802       -2.95623
+H          1.44772        1.28256       -1.73388
+H          1.62368       -0.31644        1.73996
+H          3.14017        0.13488       -0.87802
+H          4.23889        0.40538        1.84179
+H          5.08665       -0.30659        0.41501
+H          4.07211       -1.36208        1.47220