Mercurial > repos > bgruening > chembl_structure_pipeline

annotate test-data/pipeline_multi.sdf @ 0:e32734922d34 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 09:42:09 +0000
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e32734922d34 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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e32734922d34 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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2 RDKit 2D
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61 M END
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63 > <MaxPenaltyScore>
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65 > <IssueMessages>
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67 $$$$
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68 RDKit 2D
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165 M END
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166
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167 > <MaxPenaltyScore>
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168 2
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169 > <IssueMessages>
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170 molecule has a stereo bond in a ring
e32734922d34 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 78f2261af4e00c830ea311337d0aed9b297aad8e-dirty"
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171 $$$$
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172 RDKit 2D
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173
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174 25 28 0 0 0 0 0 0 0 0999 V2000
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658 M END
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664 $$$$
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