Datasets:

scikit-fingerprints
/

MoleculeNet_ClinTox

SMILES string	FDA_APPROVED int64	CT_TOX int64
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl	1	0
[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O	1	0
[H]/[NH+]=C(/C1=CC(=O)/C(=C\C=c2ccc(=C([NH3+])N)cc2)/C=C1)\N	1	0
[H]/[NH+]=C(\N)/c1ccc(cc1)OCCCCCOc2ccc(cc2)/C(=[NH+]/[H])/N	1	0
[N+](=O)([O-])[O-]	1	0
[N]=O	1	0
[O-][99Tc](=O)(=O)=O	1	0
[O-]P(=O)([O-])F	1	0
[O-]S(=O)(=O)[O-]	1	0
[O-]S(=O)(=S)[O-]	1	0
[Se]	0	1
B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O	1	0
B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O	0	1
B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O	0	1
C#CC1(CCCCC1)OC(=O)N	1	0
C#CC[NH2+][C@@H]1CCc2c1cccc2	1	0
C#CCC(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	1	0
C#N	1	0
C(#N)[Fe-2](C#N)(C#N)(C#N)(C#N)N=O	1	0
C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O	1	0
C([C@@H](C(=O)[O-])[NH3+])S	1	0
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O	1	0
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)COS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O	1	0
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O	1	0
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O	1	0
C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O	1	0
C([C@H]([C@@H]([C@H](C=O)O)O)O)O	1	0
C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O	1	0
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O	1	0
C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O	1	0
C(=[NH2+])(N)N	1	0
C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	1	0
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F	1	0
C(C(C(=O)[O-])O)(C(=O)[O-])O	1	0
C(C(C(=O)[O-])S)(C(=O)[O-])S	1	0
C(C(Cl)(Cl)Cl)OP(=O)([O-])[O-]	1	0
C(C(CO)(CO)[NH3+])O	1	0
C(C(CO)O)O	1	0
C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	1	0
C(C(CS)S)O	1	0
C(C(F)(F)F)(C(F)(F)F)(F)F	1	0
C(C(F)(F)F)(Cl)Br	1	0
C(C(F)(F)F)(OC(F)F)Cl	1	0
C(C(F)(F)F)(OC(F)F)F	1	0
C(=C(F)F)(F)F	1	0
C(C(=O)[O-])[NH3+]	1	0
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O	1	0
C(C(OC(F)F)(F)F)(F)Cl	1	0
C(=C/C(=O)[O-])\C(=O)[O-]	1	0
C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N	1	0
C(C[NH2+]CCNCC[NH2+]CCN)N	1	0
C(C[NH3+])C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	1	0
C(C[NH3+])C[NH2+]CCSP(=O)([O-])[O-]	1	0
C(CC(C(F)F)(C(=O)[O-])[NH3+])C[NH3+]	1	0
C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])C[NH3+]	1	0
C(CC(=O)[O-])C(=O)[O-]	1	0
C(CC(=O)[O-])C(=O)C[NH3+]	1	0
C(CC(=O)[O-])CO	1	0
C(CC(=O)N)[C@@H](C(=O)[O-])[NH3+]	1	0
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]	1	0
C(CCC(=O)[O-])CC[NH3+]	1	0
C(CCCC(=O)[O-])CCCC(=O)[O-]	1	0
C(CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	1	0
C(CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	1	0
C(CNCC[NH2+]CCN)[NH3+]	1	0
C(CO)N(c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO	1	0
C(CS(=O)(=O)[O-])S	1	0
C(CS)[NH3+]	1	0
C(=O)([O-])[O-]	1	0
C(=O)([O-])P(=O)([O-])[O-]	1	0
C(=O)(N)N	1	0
C(=O)(N)NO	1	0
C(OC(C(F)(F)F)C(F)(F)F)F	1	0
C/[NH+]=C\1/CN(C(=c2cc(ccc2=N1)Cl)c3ccccc3)[O-]	1	0
C/C=C(/C(=C/C)/c1ccc(cc1)O)\c2ccc(cc2)O	1	0
C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)[NH3+])SC1)C(=O)[O-]	1	0
C/C=C\1/C(=O)N[C@H](C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C	1	0
c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N	1	0
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O	1	0
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)C[NH3+])O)[NH3+])[NH3+]	1	0
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CC[NH3+])O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)O)[NH3+]	1	0
C1[C@@H]([C@H]([C@@H]([C@H]([NH+]1CCO)CO)O)O)O	1	0
C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O	0	1
C1[C@@H](CC[C@H](C1)C(=O)[O-])C[NH3+]	1	0
C1[C@@H](NC(=[NH+][C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCC[NH3+])[NH3+]	1	0
C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)[NH3+]	1	0
C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-]	1	0
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]	1	0
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]	1	0
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]	1	0
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O	1	0
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O	1	0
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]	1	0
C1[C@H](C(=O)NO1)[NH3+]	1	0
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)[O-])NC(=O)N2	1	0
c1[nH]c(=O)c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO	1	0
c1[nH]c2c(n1)[nH]c(nc2=S)N	1	0
c1[nH]c2c(n1)[nH]cnc2=S	1	0
c1c([n+](c(nc1N2CCCCC2)N)[O-])N	1	0
c1c([nH]cn1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3	1	0

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MoleculeNet ClinTox

Load and return the ClinTox dataset, part of MoleculeNet [1] benchmark. It is intended to be used through scikit-fingerprints library.

The task is to predict drug approval viability, by predicting clinical trial toxicity and final FDA approval status. Both tasks are binary.

Characteristic	Description
Tasks	2
Task type	multitask classification
Total samples	1477
Recommended split	scaffold
Recommended metric	AUROC

References

[1] Wu, Zhenqin, et al. "MoleculeNet: a benchmark for molecular machine learning." Chemical Science 9.2 (2018): 513-530 https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a

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94.8 kB

Size of the auto-converted Parquet files:

43.3 kB

Number of rows:

1,477