Mercurial > repos > chemteam > ambertools_antechamber
annotate test-data/JZ4.mol2 @ 9:5f3f7376a0e3 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit fe0c452249565047df8ac0a6f5956fe8ea0cd60d"
author | chemteam |
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date | Wed, 09 Jun 2021 09:54:12 +0000 |
parents | 511c4bd8aa6d |
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511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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1 @<TRIPOS>MOLECULE |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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2 /data/dnb02/galaxy_db/files/009/501/dataset_9501918.dat |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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3 22 22 0 0 0 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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4 SMALL |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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5 GASTEIGER |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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6 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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7 @<TRIPOS>ATOM |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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8 1 C4 0.7939 1.3702 2.1983 C.3 167 JZ4167 -0.0650 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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9 2 C7 6.5984 0.4172 2.4451 C.ar 167 JZ4167 -0.0613 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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10 3 C8 7.3182 0.9119 1.3612 C.ar 167 JZ4167 -0.0583 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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11 4 C9 6.6461 1.3322 0.2147 C.ar 167 JZ4167 -0.0199 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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12 5 C10 5.2522 1.2617 0.1608 C.ar 167 JZ4167 0.1200 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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13 6 C11 5.2053 0.3427 2.3837 C.ar 167 JZ4167 -0.0551 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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14 7 C12 4.5084 0.7745 1.2426 C.ar 167 JZ4167 -0.0060 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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15 8 C13 3.0004 0.6682 1.1973 C.3 167 JZ4167 -0.0245 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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16 9 C14 2.3079 1.4796 2.2975 C.3 167 JZ4167 -0.0518 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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17 10 OAB 4.5987 1.6713 -0.9677 O.3 167 JZ4167 -0.5065 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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18 11 H 0.3197 1.9287 3.0114 H 167 JZ4167 0.0230 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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19 12 H 0.4705 0.3267 2.2700 H 167 JZ4167 0.0230 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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20 13 H 0.4322 1.7786 1.2494 H 167 JZ4167 0.0230 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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21 14 H 7.1195 0.0849 3.3395 H 167 JZ4167 0.0618 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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22 15 H 8.4028 0.9664 1.4088 H 167 JZ4167 0.0619 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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23 16 H 7.2222 1.7087 -0.6246 H 167 JZ4167 0.0654 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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24 17 H 4.6638 -0.0590 3.2368 H 167 JZ4167 0.0621 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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25 18 H 2.7296 -0.3918 1.2845 H 167 JZ4167 0.0314 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
diff
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26 19 H 2.6172 0.9976 0.2247 H 167 JZ4167 0.0314 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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27 20 H 2.6004 2.5342 2.2276 H 167 JZ4167 0.0266 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
parents:
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28 21 H 2.6177 1.1288 3.2886 H 167 JZ4167 0.0266 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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29 22 H 5.2561 1.9626 -1.6199 H 167 JZ4167 0.2921 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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30 @<TRIPOS>BOND |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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31 1 4 3 ar |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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32 2 4 5 ar |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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33 3 3 2 ar |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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34 4 10 5 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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35 5 5 7 ar |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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36 6 2 6 ar |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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37 7 7 6 ar |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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38 8 7 8 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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39 9 8 9 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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40 10 9 1 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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41 11 1 11 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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42 12 1 12 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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43 13 1 13 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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44 14 2 14 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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45 15 3 15 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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46 16 4 16 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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47 17 6 17 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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48 18 8 18 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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49 19 8 19 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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50 20 9 20 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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51 21 9 21 1 |
511c4bd8aa6d
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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52 22 10 22 1 |