Mercurial > repos > bgruening > openbabel_remove_protonation_state
comparison 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 |
|---|---|
| date | Thu, 15 Aug 2024 11:00:20 +0000 |
| parents | |
| children |
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| 14:e376ba0fcde0 | 15:22a866858b81 |
|---|---|
| 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 | |
| 2 OpenBabel08132415422D | |
| 3 | |
| 4 13 13 0 0 0 0 0 0 0 0999 V2000 | |
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| 31 M CHG 1 13 -1 | |
| 32 M END | |
| 33 $$$$ | |
| 34 CC(=O)Oc1ccccc1C(=O)[O-] InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 | |
| 35 OpenBabel08132415422D | |
| 36 | |
| 37 13 13 0 0 0 0 0 0 0 0999 V2000 | |
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| 64 M CHG 1 13 -1 | |
| 65 M END | |
| 66 $$$$ |