File: final_fraggle_results.csv

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rdkit 201809.1%2Bdfsg-6
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file content (10 lines) | stat: -rw-r--r-- 1,538 bytes parent folder | download | duplicates (9) 
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SMILES,ID,QuerySMI,QueryID,Fraggle_Similarity,RDK5_Similarity
CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(F)cc1,ChEMBL_11265_A_95,COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_64,0.707831325301,0.707831325301
COc1cc(CN2CCC(NC(=O)c3ccccc3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_52,COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_64,0.98046875,0.820224719101
CCOc1cc(CN2CCCC(NC(=O)c3cncc(C)c3)CC2)ccc1C,ChEMBL_11265_A_38,COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_64,0.868327402135,0.868327402135
CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl,ChEMBL_11265_A_60,COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_64,0.761437908497,0.761437908497
CCOc1cc(CN2CCCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F,ChEMBL_11265_A_88,COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_64,0.745222929936,0.745222929936
COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_64,COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_64,1.0,1.0
COc1cc(CN2CCC3(CC2)OC(=O)c2ccccc23)c(OC)c2ccccc12,ChEMBL_11265_A_41,COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_64,0.809677419355,0.490099009901
COc1cc(CN2CCC(NC(=O)c3ccc(C(C)(C)C)cc3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_29,COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_64,0.943609022556,0.760416666667
COc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_1,COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12,ChEMBL_11265_A_64,0.794871794872,0.55905511811