Mercurial > repos > recetox > xtb_molecular_optimization

diff test-data/initial_mol.coord @ 0:d5633eaf3552 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author recetox
date Thu, 12 Oct 2023 13:45:50 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/initial_mol.coord	Thu Oct 12 13:45:50 2023 +0000
@@ -0,0 +1,26 @@
+$coord
+   -5.99455141918216     -0.78682526666358      0.39370554088116      o
+   -3.63830860571141      0.01577921314370     -0.52394546541572      c
+   -6.35936304761218     -2.10863199931285      2.70896019470081      c
+   -3.55829760157918      1.30103864253559     -2.83710252323663      c
+   -1.37182778317785     -0.42798517278855      0.80154623317728      c
+   -5.79337117591535      1.74470854216158     -4.15870138601214      o
+   -1.24576415337952      2.14009593929399     -3.80929102550083      c
+    0.95939505639800      0.38378447872495     -0.17733189956940      c
+    0.99635809940287      1.69597250539800     -2.49145271771405      c
+    3.28572350531010     -0.11846693077585      1.30693458804557      c
+    5.61705972845345     -0.10469082732464      0.32679033879514      c
+    7.86643852955582     -0.65707667092152      1.94484943605965      c
+   -5.32333959684569     -3.93320036751666      2.66940822690469      h
+   -5.70103915744816     -0.93681282920432      4.32059422314034      h
+   -8.40293177644150     -2.50316901968901      2.95745918013747      h
+   -1.40671212744523     -1.41886306642894      2.59009642143871      h
+   -5.80002301187533      2.67033419270594     -5.83513412327771      h
+   -1.18548188999223      3.15210097101181     -5.58646506248980      h
+    2.73579430567572      2.42368713887178     -3.27655833360389      h
+    3.06831051462959     -0.59798493499297      3.28804786844385      h
+    5.93406128592112      0.25488625973914     -1.65921733226687      h
+    8.01034117397408      0.76605717654990      3.48047867975194      h
+    9.61237539369864     -0.57937113266178      0.78425523913359      h
+    7.69517265084765     -2.57395816033127      2.78205480121556      h
+$end