Mercurial > repos > bgruening > chembl_structure_pipeline
comparison test-data/check.mol @ 0:2f59c6239f25 draft default tip
"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
| author | bgruening |
|---|---|
| date | Sat, 10 Oct 2020 09:43:40 +0000 |
| parents | |
| children |
comparison
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| -1:000000000000 | 0:2f59c6239f25 |
|---|---|
| 1 | |
| 2 Mrv1810 07121910172D | |
| 3 | |
| 4 4 3 0 0 0 0 999 V2000 | |
| 5 -2.5038 0.4060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | |
| 6 -2.5038 1.2310 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
| 7 -3.2182 -0.0065 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
| 8 -1.7893 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9 1 2 1 0 0 0 0 | |
| 10 1 3 1 0 0 0 0 | |
| 11 1 4 1 4 0 0 0 | |
| 12 M CHG 2 2 -1 3 1 | |
| 13 M END | |
| 14 > <MaxPenaltyScore> | |
| 15 5 | |
| 16 > <IssueMessages> | |
| 17 molecule has a bond with an illegal stereo flag; InChI: Proton(s) added/removed; InChI: Omitted undefined stereo |