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tdudgeontdudgeon
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more sucos tests
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‎data/sucos/mols.sdf‎

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RDKit 3D
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M END
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$$$$
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OpenBabel11011818103D
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16 16 0 0 0 0 0 0 0 0999 V2000
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M END
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$$$$
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obj02
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$$$$
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$$$$
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M END
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$$$$
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4e3g_lig
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M END
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$$$$

‎src/python/pipelines/rdkit/sucos.test‎

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creates: [ 'output.sdf.gz' ],
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],
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test_raw_sucos_sdf_pick_target_1 = [
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command: '''python -m pipelines.rdkit.sucos
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--target ${PIN}/sucos/mols.sdf
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--targetidx 1
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-i ${PIN}/sucos/mols.sdf -if sdf
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-o ${POUT}output -of sdf''',
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stderr: [ 'Score: 0.843' ],
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creates: [ 'output.sdf.gz' ],
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],
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test_raw_sucos_sdf_pick_target_6 = [
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command: '''python -m pipelines.rdkit.sucos
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--target ${PIN}/sucos/mols.sdf
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--targetidx 6
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-i ${PIN}/sucos/mols.sdf -if sdf
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-o ${POUT}output -of sdf''',
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stderr: [ 'Score: 1.0' ],
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creates: [ 'output.sdf.gz' ],
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]
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