Mercurial > repos > bgruening > chembl_structure_pipeline

annotate test-data/check.mol @ 0:2f59c6239f25 draft default tip

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"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
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0
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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1
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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2 Mrv1810 07121910172D
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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3
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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4 4 3 0 0 0 0 999 V2000
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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5 -2.5038 0.4060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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6 -2.5038 1.2310 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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7 -3.2182 -0.0065 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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8 -1.7893 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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9 1 2 1 0 0 0 0
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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10 1 3 1 0 0 0 0
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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11 1 4 1 4 0 0 0
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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12 M CHG 2 2 -1 3 1
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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13 M END
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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14 > <MaxPenaltyScore>
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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15 5
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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16 > <IssueMessages>
2f59c6239f25 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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17 molecule has a bond with an illegal stereo flag; InChI: Proton(s) added/removed; InChI: Omitted undefined stereo