Mercurial > repos > bgruening > enumerate_charges

annotate test-data/ligand.tab @ 3:05f42f1f1a7a draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 12:05:05 +0000
parents 759010d2e9cd
children
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759010d2e9cd "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
bgruening
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diff changeset
1 Index RMSD_LB RMSD_UB SCORE SMILES
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05f42f1f1a7a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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2 0 0.0 0.0 -4.9 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
05f42f1f1a7a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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3 1 0.118 2.246 -4.9 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
05f42f1f1a7a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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4 2 2.96 5.795 -4.9 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
05f42f1f1a7a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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5 3 2.958 5.379 -4.8 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
05f42f1f1a7a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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6 4 2.763 5.379 -4.5 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
05f42f1f1a7a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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7 5 3.106 4.85 -4.4 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
05f42f1f1a7a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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8 6 2.847 5.816 -4.4 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
05f42f1f1a7a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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9 7 3.964 5.892 -4.3 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C
05f42f1f1a7a "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
parents: 0
diff changeset
10 8 3.971 6.363 -4.3 [H]N(C(=O)COC)C1=C(C)C=C(C)C=C1C