Mercurial > repos > chemteam > ambertools_acpype

annotate test-data/JZ4.mol2 @ 6:2417677038b2 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
author chemteam
date Tue, 16 Feb 2021 21:55:56 +0000
parents 2e202f6c3034
children
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2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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1 @<TRIPOS>MOLECULE
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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2 /data/dnb02/galaxy_db/files/009/501/dataset_9501918.dat
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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4 SMALL
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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5 GASTEIGER
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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7 @<TRIPOS>ATOM
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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8 1 C4 0.7939 1.3702 2.1983 C.3 167 JZ4167 -0.0650
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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9 2 C7 6.5984 0.4172 2.4451 C.ar 167 JZ4167 -0.0613
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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10 3 C8 7.3182 0.9119 1.3612 C.ar 167 JZ4167 -0.0583
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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11 4 C9 6.6461 1.3322 0.2147 C.ar 167 JZ4167 -0.0199
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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12 5 C10 5.2522 1.2617 0.1608 C.ar 167 JZ4167 0.1200
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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13 6 C11 5.2053 0.3427 2.3837 C.ar 167 JZ4167 -0.0551
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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14 7 C12 4.5084 0.7745 1.2426 C.ar 167 JZ4167 -0.0060
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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15 8 C13 3.0004 0.6682 1.1973 C.3 167 JZ4167 -0.0245
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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16 9 C14 2.3079 1.4796 2.2975 C.3 167 JZ4167 -0.0518
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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17 10 OAB 4.5987 1.6713 -0.9677 O.3 167 JZ4167 -0.5065
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18 11 H 0.3197 1.9287 3.0114 H 167 JZ4167 0.0230
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19 12 H 0.4705 0.3267 2.2700 H 167 JZ4167 0.0230
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20 13 H 0.4322 1.7786 1.2494 H 167 JZ4167 0.0230
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21 14 H 7.1195 0.0849 3.3395 H 167 JZ4167 0.0618
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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22 15 H 8.4028 0.9664 1.4088 H 167 JZ4167 0.0619
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23 16 H 7.2222 1.7087 -0.6246 H 167 JZ4167 0.0654
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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24 17 H 4.6638 -0.0590 3.2368 H 167 JZ4167 0.0621
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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25 18 H 2.7296 -0.3918 1.2845 H 167 JZ4167 0.0314
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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26 19 H 2.6172 0.9976 0.2247 H 167 JZ4167 0.0314
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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27 20 H 2.6004 2.5342 2.2276 H 167 JZ4167 0.0266
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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28 21 H 2.6177 1.1288 3.2886 H 167 JZ4167 0.0266
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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29 22 H 5.2561 1.9626 -1.6199 H 167 JZ4167 0.2921
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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30 @<TRIPOS>BOND
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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33 3 3 2 ar
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35 5 5 7 ar
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36 6 2 6 ar
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38 8 7 8 1
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