@datagrok/bio 1.7.5 → 1.7.8

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
@@ -0,0 +1,311 @@
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+ chembl_tid,smiles,Activity
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+ CHEMBL2343,CC1=N[NH]C2=NC(C3=CC=C(NS(=O)(=O)C4=CC(Cl)=CC=C4Cl)C=C3)=NC=C12,6.08092
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+ CHEMBL5476,COC1=CC=C(C2=CN3N=CC(C4=CC=NC5=CC=CC=C45)=C3N=C2)C=C1,7.24489
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+ CHEMBL5443,O=C1[NH]C(CN2CC[C@H](O)C2)=NC2=C1OC1=CC(O)=C(Br)C=C12,6.00000
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+ CHEMBL4630,N#CC1=CN=C(NC2=CC(NCC3CCOCC3)=NC=N2)C=N1,4.69897
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+ CHEMBL4630,NC1=CC=C(C2=CC3=C(C4=C2C(=O)NC4=O)C2=CC(O)=CC=C2[NH]3)C=C1,7.67778
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+ CHEMBL4630,O=C1NC(=O)C2=C1C(C1=CC=C(O)C=C1)=CC1=C2C2=CC(O)=CC=C2[NH]1,7.67778
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+ CHEMBL4630,CN(C)CCOC1=CC2=C(C=C1Cl)NC(=O)NC1=NC(=C(C#N)N=C1)OCCCCCO2,9.00000
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+ CHEMBL4630,O=C1[NH]C=CC2=CC(CCO)=C3C=CC(Br)=CC3=C12,6.10791
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+ CHEMBL4630,COC(=O)CC1=CC=C2OC3=CC(C4=CC=C(N)C(OC)=C4)=CC=C3C(=O)NC2=C1,6.04096
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+ CHEMBL4630,O=C1NC(=O)C2=C1C1=C([NH]C3=NC=CC=C31)C1=CC=CN21,5.44370
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+ CHEMBL1991,N#CC1=C(C2CCCNC2)C=C(C2=C(O)C=CC=C2O)N=C1N,7.82189
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+ CHEMBL1991,N#CC1=C(C2CCCNC2)C=C(C2=C(O)C=CC=C2O)N=C1N,7.82189
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+ CHEMBL1991,NC(=O)NC1=C(C(N)=O)C=C(C#CC2=CC=CC(NC(=O)C3=CC=CN=C3)=C2)S1,6.25414
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+ CHEMBL1991,NC(=O)NC1=C(C(N)=O)C=C(C#CC2=CC=CC(NC(=O)C3=CC=CC=N3)=C2)S1,4.00000
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+ CHEMBL1991,CC1=CN=C2C(NCCN)=NC3=C(SC(C4=NC=C[NH]4)=C3)N12,6.35000
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+ CHEMBL4722,COC1=CC2=C(NC3=CN=C(NC(=O)C4=CC=NC=C4)N=C3)N=CN=C2C=C1OCCCN1CCOCC1,6.16115
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+ CHEMBL4722,C1=CC2=C(N=CC3=NN=C(C4CCCCC4)N32)[NH]1,4.81531
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+ CHEMBL4722,O=C(NC1=CC=C(NC2=CC=NC3=C2C2=CC=CC=C2C(=O)[NH]3)N=C1)C1=CC=CC=C1,6.21112
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+ CHEMBL4722,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=C(SC4=NC5=CC=CC=C5[NH]4)O3)C2=N[NH]1,6.15120
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+ CHEMBL4722,CCOC(=O)C1=C2NC3=C(C(=O)CNC3)C(C3=CC=C(SC4=NC5=CC=CC=C5[NH]4)O3)C2=C[NH]1,8.52288
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+ CHEMBL4722,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=C(SC4=NC5=CC=CC=C5[NH]4)S3)C2=C[NH]1,5.63827
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+ CHEMBL4722,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=NC(SC4=NC5=CC=CC=C5[NH]4)=C3)C2=C[NH]1,5.28400
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+ CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=CS3)N=CN=C12,5.58503
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+ CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=CC(NC(=O)N4CCOCC4)=C3)N=CN=C12,5.45593
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+ CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=CC(NC(=O)C4=CC=C(SC(F)(F)F)C=C4)=C3)N=CN=C12,9.40894
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+ CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=CC(NC(=O)C4=CC=NC(Cl)=C4)=C3)N=CN=C12,7.53760
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+ CHEMBL4722,NC(=O)C1=CC(OCCCN2CCOCC2)=CC2=C(NCC3=CC=C(C(F)(F)F)C=C3)N=CN=C12,7.05552
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+ CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=CC(C(F)(F)F)=C3)N=CN=C12,6.23657
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+ CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=C4OCOC4=C3)N=CN=C12,9.43180
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+ CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=C4OCOC4=C3)N=CN=C12,9.43180
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+ CHEMBL2534,CN1CCC(NC2=CN=C3C=CC(C#CCNC(=O)C4=CN=CN(CC5=CC=C(F)C(F)=C5)C4=O)=CC3=N2)CC1,8.39794
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+ CHEMBL2534,O=C(NCC#CC1=CC=C2N=CC(NC3CCNCC3)=NC2=C1)C1=CN=CN(CC2=CC=C(F)C(F)=C2)C1=O,8.52288
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+ CHEMBL2534,O=C(NCC#CC1=CC=C2N=CC(NC3CCNCC3)=NC2=C1)C1=CN=CN(CC2=CC=C(F)C(F)=C2)C1=O,8.52288
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+ CHEMBL2534,CN1CCC(NC2=CN=C3C=CC(C#CCNC(=O)C4=CC=CN(CC5=CC=C(F)C(F)=C5)C4=O)=CC3=N2)CC1,8.30103
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+ CHEMBL2534,CN1CCC(NC2=CN=C3C=CC(C#CCNC(=O)C4=CN=CN(CC5=CC=C(F)C(F)=C5)C4=O)=CC3=C2)CC1,9.00000
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+ CHEMBL2534,CCOC(=O)/C(=C1/C(=O)NC2=CC=C(S(N)(=O)=O)C=C12)C1=CC=C[NH]1,7.46852
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+ CHEMBL2971,CC(=O)NC1=CC=C(C2=CC=NC(NC3=CC=C(N4CCOCC4)C=C3)=N2)C=C1,6.05538
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+ CHEMBL2971,COC1=CC=C(Cl)C=C1C1=C(C(N)=O)C=C(C2=CC=NC(N)=N2)[NH]1,6.51145
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+ CHEMBL2971,CN1CCN(C2=CC=CC(NC3=NN4C(C5=CC=C(S(C)(=O)=O)C=C5)=CN=CC4=N3)=C2)CC1,6.51272
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+ CHEMBL2971,CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)C3=NC=NC4=C3C=C[NH]4)CC2)CC1,9.96257
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+ CHEMBL2971,CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)C3=NC=NC4=C3C=C[NH]4)CC2)CC1,9.96257
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+ CHEMBL2973,COC1=CC=CC(CNC(=O)C2=CC3=CN=C(C4=C(C)[NH]N=C4)C=C3[NH]2)=C1,6.27572
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+ CHEMBL2973,CN1CCC2=CC=C(NC(=O)C3=CC=CC(CNC(=O)C4=CC(C5=CC=NC=C5)=N[NH]4)=C3)C=C2C1,9.27182
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+ CHEMBL2973,N#CC1=CC=C(NC(=O)NCC2=CC=CC(C(=O)NCCC3CCNCC3)=C2)C=C1,4.18709
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+ CHEMBL6006,O=C(NC1=CC=C2[NH]N=C(NC3=CC=CC4=CC=CC=C34)C2=C1)C1CCCC(O)C1,5.65365
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+ CHEMBL4237,CCN1C(C2=NON=C2N)=NC2=CN=CC=C21,8.52288
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+ CHEMBL6166,NC1=NC=NC2=CN=C(C3=CC=CC(F)=C3)C=C12,5.67366
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+ CHEMBL1862,CCNC(=O)NC1=NC2=CC=C(C3=CC=CC=C3OC)N=C2S1,7.84164
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+ CHEMBL1862,CC1=CC=CC(C#CC2=NN(C(C)C)C3=NC=NC(N)=C23)=C1,5.87455
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+ CHEMBL203,BrC1=CC=CC(NC2=NC=NC3=CC4=C(C=C23)N=N[NH]4)=C1,8.38722
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+ CHEMBL203,CN1C=NC2=CC3=C(NC4=CC=CC(Br)=C4)N=CN=C3C=C21,10.60206
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+ CHEMBL203,COC1=CC(OC2CCOCC2)=C2C(NC3=CC=C(F)C(Cl)=C3)=NC=NC2=C1,5.85886
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+ CHEMBL203,CN(C)CCCNC(=O)/C=C/C(=O)NC1=CC=C2N=CN=C(NC3=CC=CC(Br)=C3)C2=C1,7.22915
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+ CHEMBL203,C=CC(=O)NC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCCNC(=O)NCC,8.69897
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+ CHEMBL203,CC1=NC(C)=C(/C=C2\CN(C)C/C(=C\C3=NC(C)=C(C)N=C3C)C2=NO)N=C1C,7.69897
57
+ CHEMBL203,O=C1CSC(N2N=C(C3=CC=NC=C3)CC2C2=CC=C(Br)C=C2)=N1,8.04576
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+ CHEMBL203,CN(C)C/C=C/C(=O)NC1=CN=C2N=CC(C#N)=C(NC3=CC=CC(Br)=C3)C2=C1,5.53690
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+ CHEMBL1906,CNS(=O)(=O)NC1=CC=NC(CC2=C(C)C3=CC(C)=C(OC(=O)N(C)C)C=C3OC2=O)=C1,4.56864
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+ CHEMBL1824,COC1=CC2=NC=C(C#N)C(NC3=CC=C(OCC4=CC=CC=C4)C(Cl)=C3)=C2C=C1NC(=O)/C=C/CN(C)C,7.40894
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+ CHEMBL1824,CC(=O)C1=CC=C2[NH]C3=NC=CC(NC4=CC=CC(O)=C4)=C3C2=C1,7.88606
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+ CHEMBL258,O=C(O)C1=CC(/N=C/C2=CC(O)=CC=C2O)=CC=C1O,4.07058
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+ CHEMBL308,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C(=O)N4C[C@@H]5CN[C@@H](C5)C4)C=N3)N=C2N1C1CCCC1,5.38331
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+ CHEMBL308,CCN1CCN(CC2=CN=C(NC3=CC(C4=CC(F)=C5N=C(C)N(C(C)C)C5=C4)=NC=N3)N=C2)CC1,4.69411
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+ CHEMBL1844,CC1CCN(C2=CC(N3CCN(C)CC3)=CN=C2NC(=O)C2=CC=C(C#N)O2)CC1,6.14267
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+ CHEMBL1844,CN1CCN(C2=CC=C(NC(=O)C3=CC=C(C#N)O3)C(N3CCOCC3)=C2)CC1,7.09691
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+ CHEMBL2041,COC1=CC2=NC=NC(NC3=CC=CC(O)=C3)=C2C=C1OC,8.34679
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+ CHEMBL2041,NC1=CC=C2NC(=O)/C(=C\C3=CC=C[NH]3)C2=C1,6.33724
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+ CHEMBL1957,COC1=CC(NC2=NC=CC(OC3=CN=C4C=CC=CC4=C3)=N2)=CC(OC)=C1OC,6.03012
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+ CHEMBL3717,NC1=CC(OC2=CC=C(NC3=NC=CC=C3C(=O)NC3=CC=C(F)C=C3F)C=C2F)=CC=N1,8.09691
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+ CHEMBL3717,NC1=CC(OC2=CC=C(NC3=NC=NC=C3C(=O)NC3=CC=C(F)C=C3F)C=C2F)=CC=N1,7.65758
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+ CHEMBL3717,OC1=CC=C(CC2=NN=C3N=CC(C4=CC=C(F)C=C4)=NN23)C=C1,8.15490
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+ CHEMBL3717,CC1=CN=C(C2=CC=CC(CN3N=C(C4=CC(F)=CC(F)=C4)C=CC3=O)=C2)N=C1,7.39794
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+ CHEMBL3717,COC1=CC=C2C(OCC3=NN=C4N=CC(C5=CC=CC=C5)=NN34)=CC=NC2=C1,9.72125
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+ CHEMBL3717,CN1C=C(C2=NN3C(CC4=CC=C5N=CC=CC5=C4)=NN=C3N=C2)C=N1,9.33724
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+ CHEMBL3717,CC1=CC(=O)N(C2=CC=C(Br)C=C2F)N=C1C(=O)NC1=CC=C(OC2=NC=NC3=C2C=C[NH]3)C=C1,4.68424
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+ CHEMBL3717,O=C(NC1=CC=C(OC2=CC=NC3=C2C=C[NH]3)C(F)=C1)C1=C[NH]C=C(C2=CC=C(F)C=C2)C1=O,8.55284
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+ CHEMBL3717,OC1=CC=C(CC2=NN=C3N=CC(C4=CC=CC=C4)=NN23)C=C1,8.22185
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+ CHEMBL1936,NC1=N[NH]C2=CC=CC(C3=CC=C(NC(=O)NC4=CC=CC(F)=C4)C=C3)=C12,7.82391
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+ CHEMBL1936,NC1=N[NH]C2=CC=CC(C3=CC=C(NC(=O)NC4=CC=CC(Cl)=C4)C=C3)=C12,7.88606
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+ CHEMBL1936,CC1=CC=CC=C1NC(=O)NC1=CC=C(C2=CC=NC3=C2C(C)=N[NH]3)C=C1,4.96297
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+ CHEMBL1936,CC1=CC=C(NC(=O)NC2=CC=C(C3=CC=NC4=C3C(C)=N[NH]4)C=C2)C=C1,5.73731
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+ CHEMBL1936,CC1=N[NH]C2=NC=CC(C3=CC=C(NC(=O)NCC4=CC=CC=N4)C=C3)=C12,7.10791
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+ CHEMBL2147,O=C(O)C1=CC2=CC(Br)=CC(N[C@H]3CC[C@@H](O)CC3)=C2O1,5.63827
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+ CHEMBL2147,O=C(O)C1=CC2=CC(Br)=CC(N[C@H]3CC[C@H](O)CC3)=C2O1,5.61979
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+ CHEMBL2147,N[C@H]1CCCN(C2=NC=NC=C2NC2=NC=C3C=CC(C4=C(F)C=CC=C4F)=NN23)C1,7.72125
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+ CHEMBL2147,CN(C)C1=CC=C(/C=C2\SC(=O)NC2=O)C=C1,5.22185
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+ CHEMBL331,CN(C)C1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CC1,6.84164
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+ CHEMBL331,C[C@@H](CO)N1C2=CN=CC=C2C2=CN=C(NC3=CC=C(N4CC[C@@H](O)C4)C=N3)N=C21,6.54668
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+ CHEMBL331,C[C@H]1CN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@H](C)CO)C4=N3)N=C2)CCN1,5.69897
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+ CHEMBL331,CN(C)C1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCOC5)C4=N3)N=N2)CC1,6.73518
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+ CHEMBL331,O[C@@H]1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCOC5)C4=N3)N=N2)C1,6.65956
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+ CHEMBL331,CN(C)C1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@H]5CCOC5)C4=N3)N=C2)CC1,5.92445
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+ CHEMBL331,CN(C)C1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@H]5CCOC5)C4=N3)N=N2)CC1,6.52288
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+ CHEMBL331,O[C@@H]1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@H]5CCOC5)C4=N3)N=N2)C1,6.46852
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+ CHEMBL331,CC1(C)CN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CCN1,6.51999
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+ CHEMBL331,C[C@H]1CN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CCN1,6.52288
98
+ CHEMBL331,CNC1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CC1,6.43180
99
+ CHEMBL331,CNC1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CC1,6.43180
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+ CHEMBL331,CCN1CCN(CC2=NC=C(NC3=CC(C4=CC(F)=C5N=C(C)N(C(C)C)C5=C4)=NC=N3)C=N2)CC1,5.28769
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+ CHEMBL331,CCN1CCN(CC2=NC=C(NC3=CC(C4=CC(F)=C5N=C(C)N(C(C)C)C5=C4)=NC=N3)C=N2)CC1,5.28769
102
+ CHEMBL5145,CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1NC(=O)C1=CC=NC=C1,4.67572
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+ CHEMBL5145,CN1C=C(C2=CC=C3/C(=N/O)CCC3=C2)C(C2=CC=NC=N2)=N1,8.50864
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+ CHEMBL5145,CN1C=C(C2=CC=C3/C(=N/O)CCC3=C2)C(C2=CC=NC=C2)=N1,10.69897
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+ CHEMBL5145,O=C(NC1=CC=C(OC2=CC=NC3=C2[NH]C(=O)[NH]3)C=C1)NC1=CC=C(Cl)C(C(F)(F)F)=C1,5.62160
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+ CHEMBL5145,CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1NC(=O)C1=CN=C2C=CC=CC2=N1,4.97881
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+ CHEMBL4070,COC1=CC=C(C(=O)NC2=NN=C(C3=CC=C(C(=O)O)C=C3)S2)C=C1,5.92082
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+ CHEMBL4070,COC1=CC=C(C(=O)NC2=NN=C(C3=CC=C(C(=O)O)C=C3)S2)C=C1,5.92082
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+ CHEMBL4070,COC1=CC=C(C(=O)NC2=NC=C(C3=CC=C(C(=O)O)C=C3)S2)C=C1,7.64792
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+ CHEMBL3973,COC1=CC=CC(C#CCN(C2=CC(OC)=CC(OC)=C2)C2=CC=C3N=CC(C4=CN(C)N=C4)=NC3=C2)=C1,6.23000
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+ CHEMBL3973,COC1=CC(OC)=CC(N(CC#CC2=CC=CC(OC)=N2)C2=CC=C3N=CC(C4=CN(C)N=C4)=NC3=C2)=C1,6.18000
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+ CHEMBL2742,CN1C=NC=C1C#CC1=CC2=NC=C(C3=CN=CC(NC(=O)NCC(F)(F)F)=C3)N2C=C1,5.38722
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+ CHEMBL4501,NC[C@@H](NC1=NC=NC2=C(C(N)=O)C=CC=C12)C1=CC=CC=C1,9.22185
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+ CHEMBL2835,CCOC1=CC=C(C2=CN=CC3=NC(NC(=O)C4CC4)=NN23)C=C1,5.50892
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+ CHEMBL2835,CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)C3=NC=NC4=C3C=C[NH]4)CC2)CC1,10.61083
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+ CHEMBL2835,CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)C3=NC=NC4=C3C=C[NH]4)CC2)CC1,10.61083
117
+ CHEMBL3616,NCCNC1=NC(C2=CC=NC=C2)=CC2=CN=CC=C12,8.30103
118
+ CHEMBL4040,CC1=CC(C2=N[NH]C3=CC(NC(=O)NCC4CCO4)=NC=C23)=CC=N1,6.42458
119
+ CHEMBL4282,CC(=O)NC1=NC2=CC=C(C3=CN=C(Cl)C(NS(=O)(=O)C4=CC=C(F)C=C4)=C3)C=C2S1,8.20066
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+ CHEMBL4282,N[C@H](COC1=CN=CC(C#CC2=CC=NC=C2)=C1)CC1=C[NH]C2=CC=CC=C12,6.67778
121
+ CHEMBL4282,CC1=N[NH]C2=CC=C(C3=CN=CC(OC[C@@H](N)CC4=CC=CC(OCC5CCNCC5)=C4)=C3)C=C12,8.16749
122
+ CHEMBL4282,COC1=CC=C(C2=CC3=C(C)N=C(N)N=C3N([C@H]3CC[C@H](OCC(N)=O)CC3)C2=O)C=N1,7.71444
123
+ CHEMBL4282,NC1(C2=CC=C(N3C(C4=NC=CC=N4)=NC4=CC=C(C5=CC=CC(N6CCOCC6)=C5)N=C43)C=C2)CCC1,8.24336
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+ CHEMBL4282,O=C(CC1=NC(N2CCOCC2)=CC(=O)[NH]1)NC1=CC=C(F)C=C1O,5.17257
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+ CHEMBL4282,N[C@H](COC1=CN=CC(/C=C/C2=CC=NC=C2)=C1)CC1=C[NH]C2=CC=CC=C12,7.85387
126
+ CHEMBL1955,O=C(NC1=CC=C(OC2=NC=NC3=C2C=CS3)C=C1)NC1=CC=CC(Br)=C1,8.22185
127
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128
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+ CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=CC=NC3=C2SC=C3)C=C1,7.00000
251
+ CHEMBL4766,CN(CC1=CC=CC2=CN=CC=C12)C(=O)C1=CC=C(N(CC2=CSC=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
252
+ CHEMBL4766,CN(CC1=CC=C2C=CC=CC2=N1)C(=O)C1=CC=C(N(CC2=CC=CC=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,7.00000
253
+ CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=NC(Cl)=NC3=C2SC=C3)C=C1,7.00000
254
+ CHEMBL4766,CC1=CC(S(=O)(=O)N2CCC(F)(F)CC2)=CN=C1C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
255
+ CHEMBL4766,CN(CC1=CC=CC2=CC=CC=C12)C(=O)C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
256
+ CHEMBL4766,CC1=C(Cl)N=C(Cl)N=C1C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
257
+ CHEMBL4766,CN(CC1=CC=C2C=CC=CC2=C1)C(=O)C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
258
+ CHEMBL4766,CC1=NC(C(F)(F)F)=NC(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=C1C,8.00000
259
+ CHEMBL260,CC1=NN=C(C2=CC=C(C)C(C3=CC=C4C(=C3)NC(=O)C43CCOCC3)=C2)[NH]1,8.05959
260
+ CHEMBL260,O=C1C2=CC=C(OC3=CC=C(F)C=C3F)C=C2CCC2=CC=C(OC[C@@H](O)CO)C=C12,5.17393
261
+ CHEMBL260,O=C1C2=CC=C(NC3=CC=C(F)C=C3F)C=C2OCC2=C(OC[C@H](O)CO)C=CC=C12,7.37675
262
+ CHEMBL260,O=C1C2=CC(OCCC3CCOCC3)=CC=C2COC2=CC(NC3=CC=C(F)C=C3F)=CC=C12,6.77064
263
+ CHEMBL260,COC1=CC=CC2=C1COC1=CC(NC3=CC=C(F)C=C3F)=CC=C1C2=O,7.20066
264
+ CHEMBL260,COC1=CC=CC2=C1COC1=CC(NC3=CC=CC=C3N)=CC=C1C2=O,7.02687
265
+ CHEMBL260,O=C1C2=CC=C(NC3=CC=C(F)C=C3F)C=C2OCC2=C(OCCN3CCOCC3)C=CC=C12,7.46852
266
+ CHEMBL5260,CNS(=O)(=O)C1=CC=CC(NC2=NC=NC3=C2C=C[NH]3)=C1,7.09691
267
+ CHEMBL5260,CNS(=O)(=O)C1=CC=CC(OC2=NC=NC3=C2C=C[NH]3)=C1,4.79588
268
+ CHEMBL5260,CNS(=O)(=O)C1=CC=CC(NC2=CC=NC(NC3=CC=CC(C)=C3)=C2)=C1,5.30103
269
+ CHEMBL1075104,FC(F)(F)C1=CC=CC(SC2=NN3C(C4=CC=CS4)=NC=C3C=C2)=C1,5.05535
270
+ CHEMBL1075104,N#CC1=CC=CC(C2=C[NH]C3=NC=NC(N4CCOCC4)=C23)=C1,7.97686
271
+ CHEMBL1075104,N#CC1=CN=CC(C2=C[NH]C3=NC=NC(N4CCOCC4)=C23)=C1,5.41485
272
+ CHEMBL1075104,O=C(NC1=CN=CC=N1)C1=CC(Br)=CC=C1OCC1=CC=CC=C1,5.70000
273
+ CHEMBL1075104,O=C(NC1=CN=CC=N1)C1=CC(Br)=CC=C1OCC1=CC=CC=C1,5.70000
274
+ CHEMBL5407,COC1=CC=C2C(=O)/C(=C/C3=C[NH]C4=NC=CC=C34)OC2=C1CN1CCNCC1,8.88606
275
+ CHEMBL5407,N[C@H]1CCCN(C2=NC=NC=C2NC2=CC=CC3=CN=C(C4=C(F)C=CC=C4F)N=C23)C1,5.40894
276
+ CHEMBL2185,CC1=CC(NC2=NC(SC3=CC=C(NC(=O)CN4C[C@H](SC(C)(C)C)C[C@H]4CO)C=C3)=NN3C=CC=C23)=N[NH]1,5.74715
277
+ CHEMBL2185,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=NC(SC4=NC5=CC=CC=C5[NH]4)=C3)C2=C[NH]1,5.95861
278
+ CHEMBL2185,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=NC(SC4=NC5=CC=CC=C5[NH]4)=C3)C2=C[NH]1,5.95861
279
+ CHEMBL4896,O=C(NCC1CCCNC1)C1=CC=NC2=C1N=C(C1=CC=CS1)[NH]2,7.13077
280
+ CHEMBL4896,O=C(N[C@H]1CCCNC1)C1=CC=NC2=C1[NH]C(C1=CC(N3CCOCC3)=CS1)=N2,4.65758
281
+ CHEMBL4896,NC1CCCC(NC(=O)C2=CC=NC3=C2[NH]C(C2=CC=CS2)=N3)C1,7.45593
282
+ CHEMBL5284,COC1=CC=CC=C1NC1=NC=CC(C2=CC=C(C(N)=O)C(C(C)C)=C2)=N1,5.80000
283
+ CHEMBL4203,C1=CN=CC(CNC2=CC=NC(C3=CC=C4OCOC4=C3)=N2)=C1,7.20066
284
+ CHEMBL4203,C1=CN=CC(CNC2=CC=NC(C3=CC=C4OCOC4=C3)=N2)=C1,7.20066
285
+ CHEMBL4203,C1=CN=CC(CNC2=CC=NC(C3=CC=C4OCOC4=C3)=N2)=C1,7.20066
286
+ CHEMBL4203,C1=CN=CC(CNC2=CC=NC(C3=CC=C4OCOC4=C3)=N2)=C1,7.20066
287
+ CHEMBL4203,C1=CN=CC(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)=C1,7.74743
288
+ CHEMBL4203,ClC1=CC=C(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)C=C1Cl,7.62591
289
+ CHEMBL4203,ClC1=CC=C(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)C=C1Cl,7.62591
290
+ CHEMBL4203,BrC1=CC=C(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)C=C1Br,7.42082
291
+ CHEMBL4203,C1=NC=C(CNC2=CC=NC(C3=CC=C4OCOC4=C3)=N2)C=N1,4.58503
292
+ CHEMBL4203,ClC1=CC=C(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)C=C1,7.30103
293
+ CHEMBL4203,BrC1=CC(Br)=CC(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)=C1,7.72185
294
+ CHEMBL4203,COC1=CC=C(C2=NC=CC(NCC3=CC=C(Cl)C(Cl)=C3)=N2)C=C1,4.83565
295
+ CHEMBL4204,CCN1CCN(CC2=CC=C(NC(=O)COC3=CC=C(C4=CC=NC=C4)C=C3)C=C2C(F)(F)F)CC1,5.71897
296
+ CHEMBL3778,OC[C@H]1C[C@@H](NC2=NC(NC3CCC3)=NC=C2C2=NC3=CC=CC=C3S2)[C@H](O)[C@@H]1O,3.39470
297
+ CHEMBL3778,OC[C@H]1C[C@@H](NC2=NC(NC3=CN=CN=C3)=NC=C2C2=NC3=CC=CC=C3S2)[C@H](O)[C@@H]1O,5.22185
298
+ CHEMBL3778,OC[C@H]1C[C@@H](NC2=NC(NC3=CN=CN=C3)=NC=C2C2=NC3=CC=CC=C3S2)[C@H](O)[C@@H]1O,5.22185
299
+ CHEMBL3778,CN1C=C(NC(=O)C2=C3N=C(OCCN)C=CN3N=C2)C(C(N)=O)=N1,5.03621
300
+ CHEMBL3778,CC1=CC(NC2=NC=C(C3=NC4=CN=CC=C4S3)C(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)=N2)=CC=N1,8.52288
301
+ CHEMBL3778,OC[C@H]1C[C@@H](NC2=NC(NC3=CN=CN=C3)=NC=C2C2=NC3=CN=CC=C3S2)[C@H](O)[C@@H]1O,7.92082
302
+ CHEMBL3778,OC[C@H]1C[C@@H](NC2=NC(NC3=CN=CN=C3)=NC=C2C2=NC3=CC=NC=C3S2)[C@H](O)[C@@H]1O,8.22185
303
+ CHEMBL3886,O=S(=O)(NC1=CC=C(F)C(C#CC2=CN=C3[NH]N=CC3=C2)=C1F)C1=CC=CC(Cl)=C1,8.29243
304
+ CHEMBL4523,O=C(O)C1=CC2=CC(Br)=CC(N[C@H]3CC[C@@H](O)CC3)=C2O1,5.16749
305
+ CHEMBL4523,FC1=CC=CC(F)=C1C1=CC=C2[NH]N=C(C3=CN=CC(N4CCNCC4)=N3)C2=C1,7.53760
306
+ CHEMBL4523,N[C@H]1CCCN(C2=NC=NC=C2NC2=NC=C3C=CC(C4=C(F)C=CC=C4F)=NN23)C1,6.95861
307
+ CHEMBL4247,COC1=CC(C2CCN(CC(N)=O)CC2)=CC=C1NC1=NN2C(C3=NC=CC=C3OC)=CC=C2C=N1,5.97428
308
+ CHEMBL4247,COC1=CC(C2CCN(CC(N)=O)CC2)=CC=C1NC1=NN2C(C3=NC=CC=C3OC)=CC=C2C=N1,5.97428
309
+ CHEMBL4247,CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C)CC1,7.93930
310
+ CHEMBL4247,CC1=CC(NC2=NC=C(Cl)C(NC3=CN(C)N=C3S(=O)(=O)N(C)C)=N2)=C(OC(C)C)C=C1C1CCNCC1,5.17503
311
+ CHEMBL4816,CNC1=NC=CC(C2=CC=C(C(=O)N[C@H](CO)CC3=CC=C(Cl)C=C3Cl)S2)=N1,6.55284
@@ -0,0 +1,78 @@
1
+ cereal_name,Calories,Carbohydrates,Fat,Fiber,Potassium,Protein,Sodium,Sugar,Vitamins/Minerals
2
+ Mueslix_Crispy_Blend,160,17,2,3,160,3,150,13,25
3
+ "Muesli_Raisins,_Dates,_&_Almonds",150,16,3,3,170,4,95,11,25
4
+ "Muesli_Raisins,_Peaches,_&_Pecans",150,16,3,3,170,4,150,11,25
5
+ Just_Right_Fruit_&_Nut,140,20,1,2,95,3,170,9,100
6
+ Nutri-Grain_Almond-Raisin,140,21,2,3,130,3,220,7,25
7
+ Total_Raisin_Bran,140,15,1,4,230,3,190,14,100
8
+ Basic_4,130,18,2,2,100,3,210,8,25
9
+ Oatmeal_Raisin_Crisp,130,null,2,null,120,3,170,10,25
10
+ 100%_Natural_Bran,120,8,5,2,135,3,15,8,0
11
+ Cap'n'Crunch,120,12,2,0,35,1,220,12,25
12
+ Cinnamon_Toast_Crunch,120,13,3,0,45,1,210,9,25
13
+ "Fruit_&_Fibre_Dates,_Walnuts,_and_Oats",120,12,2,5,200,3,160,10,25
14
+ Fruitful_Bran,120,14,0,5,190,3,240,12,25
15
+ Great_Grains_Pecan,120,13,3,3,100,3,75,4,25
16
+ Honey_Graham_Ohs,120,12,2,1,45,1,220,11,25
17
+ Nut&Honey_Crunch,120,15,1,0,40,2,190,9,25
18
+ Post_Nat._Raisin_Bran,120,11,1,6,260,3,200,14,25
19
+ Raisin_Bran,120,14,1,5,240,3,210,12,25
20
+ Almond_Delight,110,14,2,1,-1,2,200,8,25
21
+ Apple_Cinnamon_Cheerios,110,null,2,null,70,2,180,10,25
22
+ Apple_Jacks,110,11,0,1,30,2,125,14,25
23
+ Cheerios,110,17,2,2,105,6,290,1,25
24
+ Clusters,110,13,2,2,105,3,140,7,25
25
+ Cocoa_Puffs,110,12,1,0,55,1,180,13,25
26
+ Corn_Chex,110,22,0,0,25,2,280,3,25
27
+ Corn_Pops,110,13,0,1,20,1,90,12,25
28
+ Count_Chocula,110,12,1,0,65,1,180,13,25
29
+ Cracklin'_Oat_Bran,110,10,3,4,160,3,140,7,25
30
+ Crispix,110,21,0,1,30,2,220,3,25
31
+ Froot_Loops,110,11,1,1,30,2,125,13,25
32
+ Frosted_Flakes,110,14,0,1,25,1,200,11,25
33
+ Fruity_Pebbles,110,13,1,0,25,1,135,12,25
34
+ Golden_Grahams,110,15,1,0,45,1,280,9,25
35
+ Grape-Nuts,110,17,0,3,90,3,170,3,25
36
+ Honey-comb,110,14,0,0,35,1,180,11,25
37
+ Honey_Nut_Cheerios,110,null,1,null,90,3,250,10,25
38
+ Just_Right_Crunchy__Nuggets,110,17,1,1,60,2,170,6,100
39
+ Kix,110,21,1,0,40,2,260,3,25
40
+ Lucky_Charms,110,12,1,0,55,2,180,12,25
41
+ Rice_Chex,110,23,0,0,30,1,240,2,25
42
+ Rice_Krispies,110,22,0,0,35,2,290,3,25
43
+ Smacks,110,9,1,1,40,2,70,15,25
44
+ Special_K,110,16,0,1,55,6,230,3,25
45
+ Total_Corn_Flakes,110,21,1,0,35,2,200,3,100
46
+ Triples,110,21,1,0,60,2,250,3,25
47
+ Trix,110,13,1,0,25,1,140,12,25
48
+ Wheaties_Honey_Gold,110,16,1,1,60,2,200,8,25
49
+ Corn_Flakes,100,21,0,1,35,2,290,2,25
50
+ Cream_of_Wheat_(Quick),100,21,0,1,-1,3,80,0,0
51
+ Crispy_Wheat_&_Raisins,100,11,1,2,120,2,140,10,25
52
+ Double_Chex,100,18,0,1,80,2,190,5,25
53
+ Frosted_Mini-Wheats,100,14,0,3,100,3,0,7,25
54
+ Golden_Crisp,100,11,0,0,40,2,45,15,25
55
+ Grape_Nuts_Flakes,100,15,1,3,85,3,140,5,25
56
+ Life,100,12,2,2,95,4,150,6,25
57
+ Maypo,100,16,1,0,95,4,0,3,25
58
+ Multi-Grain_Cheerios,100,15,1,2,90,2,220,6,25
59
+ Product_19,100,20,0,1,45,3,320,3,100
60
+ Quaker_Oat_Squares,100,14,1,2,110,4,135,6,25
61
+ Quaker_Oatmeal,100,-1,2,null,110,5,0,-1,0
62
+ Raisin_Nut_Bran,100,null,2,null,140,3,140,8,25
63
+ Total_Whole_Grain,100,16,1,3,110,3,200,3,100
64
+ Wheat_Chex,100,17,1,3,115,3,230,3,25
65
+ Wheaties,100,17,1,3,110,3,200,3,25
66
+ Bran_Chex,90,15,1,4,125,2,200,6,25
67
+ Bran_Flakes,90,13,0,5,190,3,210,5,25
68
+ Nutri-grain_Wheat,90,18,0,3,90,3,170,2,25
69
+ Raisin_Squares,90,15,0,2,110,2,0,6,25
70
+ Shredded_Wheat_'n'Bran,90,19,0,4,140,3,0,0,0
71
+ Shredded_Wheat_spoon_size,90,20,0,3,120,3,0,0,0
72
+ Strawberry_Fruit_Wheats,90,15,0,3,90,2,15,5,25
73
+ Shredded_Wheat,80,16,0,3,95,2,0,0,0
74
+ 100%_Bran,70,5,1,10,280,4,130,6,25
75
+ All-Bran,70,7,1,9,320,4,260,5,25
76
+ All-Bran_with_Extra_Fiber,50,8,0,14,330,4,140,0,25
77
+ Puffed_Rice,50,13,0,0,15,1,0,0,0
78
+ Puffed_Wheat,50,10,0,1,50,2,0,0,0
package/package.json CHANGED
@@ -2,7 +2,7 @@
2
2
  "name": "@datagrok/bio",
3
3
  "beta": false,
4
4
  "friendlyName": "Bio",
5
- "version": "1.7.5",
5
+ "version": "1.7.8",
6
6
  "description": "Bio is a [package](https://datagrok.ai/help/develop/develop#packages) for the [Datagrok](https://datagrok.ai) platform",
7
7
  "repository": {
8
8
  "type": "git",
@@ -11,7 +11,7 @@
11
11
  },
12
12
  "dependencies": {
13
13
  "@biowasm/aioli": ">=2.4.0",
14
- "@datagrok-libraries/bio": "2.8.3",
14
+ "@datagrok-libraries/bio": "^2.8.4",
15
15
  "@datagrok-libraries/utils": "^1.0.0",
16
16
  "@datagrok-libraries/ml": "^2.0.10",
17
17
  "cash-dom": "latest",
@@ -5,7 +5,7 @@
5
5
  import * as utils from './test-node';
6
6
  import puppeteer from 'puppeteer';
7
7
 
8
- const P_START_TIMEOUT: number = 100000;
8
+ const P_START_TIMEOUT: number = 500000;
9
9
  let browser: puppeteer.Browser;
10
10
  let page: puppeteer.Page;
11
11
 
@@ -16,15 +16,30 @@ beforeAll(async () => {
16
16
  }, P_START_TIMEOUT);
17
17
 
18
18
  afterAll(async () => {
19
- await browser.close();
19
+ await browser?.close();
20
+ });
21
+
22
+ expect.extend({
23
+ checkOutput(received, expected, context) {
24
+ if (received === expected) {
25
+ return {
26
+ message: () => context,
27
+ pass: true
28
+ };
29
+ } else {
30
+ return {
31
+ message: () => context,
32
+ pass: false
33
+ };
34
+ }
35
+ }
20
36
  });
21
37
 
22
38
  it('TEST', async () => {
23
- const targetPackage: string = process.env.TARGET_PACKAGE ?? 'Bio';
39
+ const targetPackage:string = process.env.TARGET_PACKAGE ?? 'Bio';
24
40
  console.log(`Testing ${targetPackage} package`);
25
41
 
26
- //console.log(require('root-require')('package.json').version);
27
- const r = await page.evaluate((targetPackage): Promise<object> => {
42
+ const r = await page.evaluate((targetPackage):Promise<object> => {
28
43
  return new Promise<object>((resolve, reject) => {
29
44
  (<any>window).grok.functions.eval(targetPackage + ':test()').then((df: any) => {
30
45
  const cStatus = df.columns.byName('success');
@@ -32,23 +47,22 @@ it('TEST', async () => {
32
47
  const cCat = df.columns.byName('category');
33
48
  const cName = df.columns.byName('name');
34
49
  let failed = false;
35
- let report = '';
50
+ let passReport = '';
51
+ let failReport = '';
36
52
  for (let i = 0; i < df.rowCount; i++) {
37
- if (!cStatus.get(i)) {
38
- report += `${cCat.get(i)}.${cName.get(i)}: ${cMessage.get(i)}\n`;
53
+ if (cStatus.get(i)) {
54
+ passReport += `Test result : ${targetPackage}.${cCat.get(i)}.${cName.get(i)} : ${cMessage.get(i)}\n`;
55
+ } else {
39
56
  failed = true;
57
+ failReport += `Test result : ${targetPackage}.${cCat.get(i)}.${cName.get(i)} : ${cMessage.get(i)}\n`;
40
58
  }
41
59
  }
42
- resolve({report, failed});
60
+ resolve({failReport, passReport, failed});
43
61
  }).catch((e: any) => reject(e));
44
62
  });
45
63
  }, targetPackage);
46
64
  // @ts-ignore
47
- console.log(r.report);
65
+ console.log(r.passReport);
48
66
  // @ts-ignore
49
- expect(r.failed).toBe(false);
50
- }, 100000);
51
-
52
- // it('WebLogo.getAlphabetSimilarity', () => {
53
- //
54
- // });
67
+ expect(r.failed).checkOutput(false, r.failReport);
68
+ }, 500000);
@@ -76,7 +76,7 @@ export async function getBrowserPage(puppeteer: any): Promise<{ browser: any, pa
76
76
  await page.goto(url);
77
77
  try {
78
78
  await page.waitForSelector('.grok-preloader');
79
- await page.waitForFunction(() => document.querySelector('.grok-preloader') == null, {timeout: 100000});
79
+ await page.waitForFunction(() => document.querySelector('.grok-preloader') == null, {timeout: 500000});
80
80
  } catch (error) {
81
81
  throw error;
82
82
  }
package/src/const.ts CHANGED
@@ -3,23 +3,23 @@ import * as grok from 'datagrok-api/grok';
3
3
  import * as DG from 'datagrok-api/dg';
4
4
 
5
5
  export const jsonSdfMonomerLibDict = {
6
- "monomerType": null,
7
- "smiles": null,
8
- "name": "MonomerName",
9
- "author": null,
10
- "molfile": "molecule",
11
- "naturalAnalog": "MonomerNaturalAnalogCode",
12
- "rgroups": "MonomerCaps",
13
- "createDate": null,
14
- "id": null,
15
- "polymerType": "MonomerType",
16
- "symbol": "MonomerCode"
17
- }
6
+ 'monomerType': null,
7
+ 'smiles': null,
8
+ 'name': 'MonomerName',
9
+ 'author': null,
10
+ 'molfile': 'molecule',
11
+ 'naturalAnalog': 'MonomerNaturalAnalogCode',
12
+ 'rgroups': 'MonomerCaps',
13
+ 'createDate': null,
14
+ 'id': null,
15
+ 'polymerType': 'MonomerType',
16
+ 'symbol': 'MonomerCode'
17
+ };
18
18
 
19
- export const RGROUP_FIELD = "rgroups";
20
- export const CAP_GROUP_SMILES = "capGroupSmiles";
21
- export const RGROUP_ALTER_ID = "alternateId";
22
- export const CAP_GROUP_NAME = "capGroupName";
23
- export const RGROUP_LABEL = "label";
24
- export const MONOMER_SYMBOL = "symbol";
25
- export const SDF_MONOMER_NAME = "MonomerName";
19
+ export const RGROUP_FIELD = 'rgroups';
20
+ export const CAP_GROUP_SMILES = 'capGroupSmiles';
21
+ export const RGROUP_ALTER_ID = 'alternateId';
22
+ export const CAP_GROUP_NAME = 'capGroupName';
23
+ export const RGROUP_LABEL = 'label';
24
+ export const MONOMER_SYMBOL = 'symbol';
25
+ export const SDF_MONOMER_NAME = 'MonomerName';
package/src/package.ts CHANGED
@@ -208,7 +208,8 @@ export async function multipleSequenceAlignmentAny(table: DG.DataFrame, col: DG.
208
208
  if (!checkInputColumn(col, 'MSA', ['fasta'], ['DNA', 'RNA', 'PT']))
209
209
  return null;
210
210
 
211
- const msaCol = await runKalign(col, false);
211
+ const unUsedName = table.columns.getUnusedName(`msa(${col.name})`);
212
+ const msaCol = await runKalign(col, false, unUsedName);
212
213
  table.columns.add(msaCol);
213
214
 
214
215
  // This call is required to enable cell renderer activation
@@ -252,7 +253,7 @@ export async function compositionAnalysis(): Promise<void> {
252
253
  //name: sdfToJsonLib
253
254
  //input: dataframe table
254
255
  export async function sdfToJsonLib(table: DG.DataFrame) {
255
- const jsonMonomerLibrary = createJsonMonomerLibFromSdf(table);
256
+ const jsonMonomerLibrary = createJsonMonomerLibFromSdf(table);
256
257
  }
257
258
 
258
259
  // helper function for importFasta
@@ -83,7 +83,7 @@ MKP---SEYV
83
83
 
84
84
  separatorGaps: `seq
85
85
  F/W//P/H//E/Y
86
- //Y/N/R/Q/W/Y/V//
86
+ /Y/N/R/Q/W/Y/V/
87
87
  M/K/P////S/E/Y/V
88
88
  `,
89
89
 
@@ -133,6 +133,7 @@ PEPTIDE1{M.K.P.*.*.*.S.E.Y.V}$$$
133
133
  }
134
134
 
135
135
  // FASTA tests
136
+ // fasta -> separator
136
137
  test('testFastaPtToSeparator', async () => {
137
138
  await _testConvert(Samples.fastaPt, converter(NOTATION.SEPARATOR, '-'), Samples.separatorPt);
138
139
  });
@@ -142,7 +143,11 @@ PEPTIDE1{M.K.P.*.*.*.S.E.Y.V}$$$
142
143
  test('testFastaRnaToSeparator', async () => {
143
144
  await _testConvert(Samples.fastaRna, converter(NOTATION.SEPARATOR, '*'), Samples.separatorRna);
144
145
  });
146
+ test('testFastaGapsToSeparator', async () => {
147
+ await _testConvert(Samples.fastaGaps, converter(NOTATION.SEPARATOR, '/'), Samples.separatorGaps);
148
+ });
145
149
 
150
+ // fasta -> helm
146
151
  test('testFastaPtToHelm', async () => {
147
152
  await _testConvert(Samples.fastaPt, converter(NOTATION.HELM), Samples.helmPt);
148
153
  });
@@ -152,16 +157,13 @@ PEPTIDE1{M.K.P.*.*.*.S.E.Y.V}$$$
152
157
  test('testFastaRnaToHelm', async () => {
153
158
  await _testConvert(Samples.fastaRna, converter(NOTATION.HELM), Samples.helmRna);
154
159
  });
155
-
156
- test('testFastaGapsToSeparator', async () => {
157
- await _testConvert(Samples.fastaGaps, converter(NOTATION.SEPARATOR, '/'), Samples.separatorGaps);
158
- });
159
160
  test('testFastaGapsToHelm', async () => {
160
- await _testConvert(Samples.fastaGaps, converter(NOTATION.SEPARATOR), Samples.helmGaps);
161
+ await _testConvert(Samples.fastaGaps, converter(NOTATION.HELM), Samples.helmGaps);
161
162
  });
162
163
 
163
164
 
164
165
  // SEPARATOR tests
166
+ // separator -> fasta
165
167
  test('testSeparatorPtToFasta', async () => {
166
168
  await _testConvert(Samples.separatorPt, converter(NOTATION.FASTA), Samples.fastaPt);
167
169
  });
@@ -171,7 +173,11 @@ PEPTIDE1{M.K.P.*.*.*.S.E.Y.V}$$$
171
173
  test('testSeparatorRnaToFasta', async () => {
172
174
  await _testConvert(Samples.separatorRna, converter(NOTATION.FASTA), Samples.fastaRna);
173
175
  });
176
+ test('testSeparatorGapsToFasta', async () => {
177
+ await _testConvert(Samples.separatorGaps, converter(NOTATION.FASTA), Samples.fastaGaps);
178
+ });
174
179
 
180
+ // separator -> helm
175
181
  test('testSeparatorPtToHelm', async () => {
176
182
  await _testConvert(Samples.separatorPt, converter(NOTATION.HELM), Samples.helmPt);
177
183
  });
@@ -181,13 +187,31 @@ PEPTIDE1{M.K.P.*.*.*.S.E.Y.V}$$$
181
187
  test('testSeparatorRnaToHelm', async () => {
182
188
  await _testConvert(Samples.separatorRna, converter(NOTATION.HELM), Samples.helmRna);
183
189
  });
184
- test('testSeparatorGapsToFasta', async () => {
185
- await _testConvert(Samples.separatorGaps, converter(NOTATION.FASTA), Samples.fastaGaps);
186
- });
187
190
  test('testSeparatorGapsToHelm', async () => {
188
191
  await _testConvert(Samples.separatorGaps, converter(NOTATION.HELM), Samples.helmGaps);
189
192
  });
190
193
 
191
194
 
192
- // HELM tests: TODO
195
+ // HELM tests
196
+ // helm -> fasta
197
+ test('HelmDnaToFasta', async () => {
198
+ await _testConvert(Samples.helmDna, converter(NOTATION.FASTA), Samples.fastaDna);
199
+ });
200
+ test('HelmRnaToFasta', async () => {
201
+ await _testConvert(Samples.helmRna, converter(NOTATION.FASTA), Samples.fastaRna);
202
+ });
203
+ test('HelmPtToFasta', async () => {
204
+ await _testConvert(Samples.helmPt, converter(NOTATION.FASTA), Samples.fastaPt);
205
+ });
206
+
207
+ // helm -> separator
208
+ test('HelmDnaToSeparator', async () => {
209
+ await _testConvert(Samples.helmDna, converter(NOTATION.SEPARATOR), Samples.separatorDna);
210
+ });
211
+ test('HelmRnaToSeparator', async () => {
212
+ await _testConvert(Samples.helmRna, converter(NOTATION.SEPARATOR, '*'), Samples.separatorRna);
213
+ });
214
+ test('HelmPtToSeparator', async () => {
215
+ await _testConvert(Samples.helmPt, converter(NOTATION.SEPARATOR, '-'), Samples.separatorPt);
216
+ });
193
217
  });