Mercurial > repos > bgruening > openbabel_spectrophore_search

directory /test-data/ @ 8:867fa18875b9 draft

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file 2_mol.dat 56 -rw-r--r--
file 2_mol.smi 56 -rw-r--r--
file 3_mol.smi 58 -rw-r--r--
file 8_mol.smi 532 -rw-r--r--
file CID2244_with_spectrophore.sdf 4424 -rw-r--r--
file CID_2244.can 27 -rw-r--r--
file CID_2244.inchi 69 -rw-r--r--
file CID_2244.sdf 3585 -rw-r--r--
file CID_2244.smi 31 -rw-r--r--
file CID_2244_FP2.fps 378 -rw-r--r--
file CID_2244_FP3.fps 134 -rw-r--r--
file CID_2244_FP4.fps 199 -rw-r--r--
file CID_2244_addh.can 30 -rw-r--r--
file CID_2244_maccs.fps 165 -rw-r--r--
file CID_3033.sdf 5622 -rw-r--r--
file CO.smarts 3 -rw-r--r--
file change_title_on_CID_3033.sdf 5644 -rw-r--r--
file lib.tabular 4572 -rw-r--r--
file molecule.fs 416 -rw-r--r--
file molecule.sdf 3585 -rw-r--r--
file ob_convert_on_CID2244.can 27 -rw-r--r--
file ob_convert_on_CID2244.cml 2297 -rw-r--r--
file ob_convert_on_CID2244.inchi 74 -rw-r--r--
file ob_convert_on_CID2244.pdb 3324 -rw-r--r--
file ob_convert_on_CID2244.sdf 3617 -rw-r--r--
file ob_convert_on_CID2244.smi 27 -rw-r--r--
file ob_convert_on_CID2244_obfs.txt 0 -rw-r--r--
file ob_depiction_svg_on_8_mol.svg 51313 -rw-r--r--
file ob_filter_on_CID2244.sdf 3617 -rw-r--r--
file ob_filter_on_CID2244.smi 31 -rw-r--r--
file ob_filter_on_CID2244_2.smi 31 -rw-r--r--
file ob_genprop_on_CID2244.sdf 4458 -rw-r--r--
file ob_genprop_on_CID2244.tabular 763 -rw-r--r--
file ob_multi_obgrep.smi 104 -rw-r--r--
file ob_prepare_ligands.sdf 18879 -rw-r--r--
file ob_prepare_ligands1.mol2 4420 -rw-r--r--
file ob_prepare_ligands1.pdbqt 2601 -rw-r--r--
file ob_prepare_ligands2.mol2 7647 -rw-r--r--
file ob_prepare_ligands2.pdbqt 4187 -rw-r--r--
file ob_remDuplicates_on_2_mol.smi 28 -rw-r--r--
file ob_remove_protonation_state.sdf 3617 -rw-r--r--
file ob_spectrophore_search.tabular 4613 -rw-r--r--
file ob_subsearch_with_CID2244.tabular 0 -rw-r--r--
file obgrep_on_8_mol.smi 348 -rw-r--r--
file obremsmall_on_3_mol.smi 56 -rw-r--r--
file obrmions_on_2_mol.smi 52 -rw-r--r--
file pattern.smarts 6 -rw-r--r--