Mercurial > repos > recetox > xtb_molecular_optimization

annotate 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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d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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1 $coord
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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2 -5.99455141918216 -0.78682526666358 0.39370554088116 o
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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3 -3.63830860571141 0.01577921314370 -0.52394546541572 c
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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4 -6.35936304761218 -2.10863199931285 2.70896019470081 c
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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5 -3.55829760157918 1.30103864253559 -2.83710252323663 c
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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6 -1.37182778317785 -0.42798517278855 0.80154623317728 c
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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7 -5.79337117591535 1.74470854216158 -4.15870138601214 o
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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8 -1.24576415337952 2.14009593929399 -3.80929102550083 c
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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9 0.95939505639800 0.38378447872495 -0.17733189956940 c
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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10 0.99635809940287 1.69597250539800 -2.49145271771405 c
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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11 3.28572350531010 -0.11846693077585 1.30693458804557 c
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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12 5.61705972845345 -0.10469082732464 0.32679033879514 c
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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13 7.86643852955582 -0.65707667092152 1.94484943605965 c
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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14 -5.32333959684569 -3.93320036751666 2.66940822690469 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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15 -5.70103915744816 -0.93681282920432 4.32059422314034 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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16 -8.40293177644150 -2.50316901968901 2.95745918013747 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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17 -1.40671212744523 -1.41886306642894 2.59009642143871 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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18 -5.80002301187533 2.67033419270594 -5.83513412327771 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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19 -1.18548188999223 3.15210097101181 -5.58646506248980 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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20 2.73579430567572 2.42368713887178 -3.27655833360389 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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21 3.06831051462959 -0.59798493499297 3.28804786844385 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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22 5.93406128592112 0.25488625973914 -1.65921733226687 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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23 8.01034117397408 0.76605717654990 3.48047867975194 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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24 9.61237539369864 -0.57937113266178 0.78425523913359 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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25 7.69517265084765 -2.57395816033127 2.78205480121556 h
d5633eaf3552 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/xtb commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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26 $end