Mercurial > repos > bgruening > openbabel_remove_protonation_state
annotate test-data/2_mol.sdf @ 15:22a866858b81 draft default tip
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
author | bgruening |
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date | Thu, 15 Aug 2024 11:00:20 +0000 |
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15
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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1 CC(=O)Oc1ccccc1C(=O)[O-] InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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2 OpenBabel08132415422D |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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3 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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4 13 13 0 0 0 0 0 0 0 0999 V2000 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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5 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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6 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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7 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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8 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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9 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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10 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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11 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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12 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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13 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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14 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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15 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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16 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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17 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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18 1 2 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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19 2 3 2 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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20 2 4 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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21 4 5 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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22 5 10 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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23 5 6 2 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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24 6 7 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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25 7 8 2 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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26 8 9 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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27 9 10 2 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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28 10 11 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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29 11 12 2 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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30 11 13 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
diff
changeset
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31 M CHG 1 13 -1 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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32 M END |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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33 $$$$ |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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34 CC(=O)Oc1ccccc1C(=O)[O-] InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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35 OpenBabel08132415422D |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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36 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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changeset
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37 13 13 0 0 0 0 0 0 0 0999 V2000 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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changeset
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38 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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39 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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40 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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41 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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42 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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43 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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44 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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45 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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46 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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47 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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48 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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49 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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50 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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51 1 2 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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52 2 3 2 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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53 2 4 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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54 4 5 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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55 5 10 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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56 5 6 2 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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57 6 7 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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58 7 8 2 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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59 8 9 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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60 9 10 2 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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61 10 11 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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62 11 12 2 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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63 11 13 1 0 0 0 0 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
parents:
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64 M CHG 1 13 -1 |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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65 M END |
22a866858b81
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
bgruening
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66 $$$$ |