MoleculeNet 数据集

Datasets (moleculenet.org)

Dataset Details

a All MoleculeNet datasets are split into training, validation and test subsets following a 80/10/10 ratio. Different  splittings are recommended depending on each dataset's contents. For details of splitting methods please refer to the paper. 

b Different classification and regress metrics are recommended based on previous works and dataset's contents:

          ROC-AUC:  Area Under Curve of Receiver Operating Characteristics

          PRC-AUC:  Area Under Curve of Precision Recall Curve

          RMSE: Root-Mean-Square Error

          MAE: Mean Absolute Error

    For details of metrics please refer to the paper. 

FreeSolv数据集部分内容

iupac	smiles	expt	calc
4-methoxy-N,N-dimethyl-benzamide	CN(C)C(=O)c1ccc(cc1)OC	-11.01	-9.625
methanesulfonyl chloride	CS(=O)(=O)Cl	-4.87	-6.219
3-methylbut-1-ene	CC(C)C=C	1.83	2.452
2-ethylpyrazine	CCc1cnccn1	-5.45	-5.809
heptan-1-ol	CCCCCCCO	-4.21	-2.917
3,5-dimethylphenol	Cc1cc(cc(c1)O)C	-6.27	-5.444
2,3-dimethylbutane	CC(C)C(C)C	2.34	2.468
2-methylpentan-2-ol	CCCC(C)(C)O	-3.92	-2.779
1,2-dimethylcyclohexane	C[C@@H]1CCCC[C@@H]1C	1.58	1.685

HIV数据集部分内容

smiles	activity	HIV_active
CCC1=[O+][Cu-3]2([O+]=C(CC)C1)[O+]=C(CC)CC(CC)=[O+]2	CI	0
C(=Cc1ccccc1)C1=[O+][Cu-3]2([O+]=C(C=Cc3ccccc3)CC(c3ccccc3)=[O+]2)[O+]=C(c2ccccc2)C1	CI	0
CC(=O)N1c2ccccc2Sc2c1ccc1ccccc21	CI	0
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	CI	0
O=S(=O)(O)CCS(=O)(=O)O	CI	0

BBBP数据集部分内容

num	name	p_np	smiles
1	Propanolol	1	[Cl].CC(C)NCC(O)COc1cccc2ccccc12
2	Terbutylchlorambucil	1	C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
3	40730	1	c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO3)=O
4	24	1	C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C
5	cloxacillin	1	Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
6	cefoperazone	1	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O
7	rolitetracycline	1	CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC5)C1=O
8	ondansetron	1	Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14
9	diltiazem	1	COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O

QM8数据集部分内容

smiles	E1-CC2	E2-CC2	f1-CC2	f2-CC2	E1-PBE0	E2-PBE0	f1-PBE0	f2-PBE0	E1-PBE0	E2-PBE0	f1-PBE0	f2-PBE0	E1-CAM	E2-CAM	f1-CAM	f2-CAM
[H]C([H])([H])[H]	0.432952	0.43296	0.249728	0.249736	0.430218	0.430236	0.181436	0.181502	0.430218	0.430236	0.181436	0.181502	0.409931	0.409939	0.1832	0.1832
[H]N([H])[H]	0.26522	0.350081	0.067015	0.030049	0.268386	0.349106	0.040761	0.031641	0.268386	0.349106	0.040761	0.031641	0.253853	0.334481	0.0575	0.0238
[H]O[H]	0.286537	0.363579	0.037755	0	0.291377	0.362091	0.019503	1E-08	0.291377	0.362091	0.019503	1E-08	0.278519	0.350074	0.0333	0
[H]C#C[H]	0.358629	0.358629	0	0	0.256321	0.268469	0	0	0.256321	0.268469	0	0	0.244879	0.255051	0	0
[H]C#N	0.319958	0.336074	0	0	0.295139	0.311657	0	0	0.295139	0.311657	0	0	0.283426	0.296993	0	0
[H]C([H])=O	0.153914	0.291234	0	0.091023	0.148553	0.312962	0	0.157916	0.148553	0.312962	0	0.157916	0.146839	0.304442	0	0.0954
[H]C([H])([H])C([H])([H])[H]	0.376138	0.376146	0	0	0.372867	0.372891	0	0	0.372867	0.372891	0	0	0.354965	0.354976	0	0
[H]OC([H])([H])[H]	0.266691	0.333191	0.000944	0.071608	0.277884	0.331415	0.001311	0.056824	0.277884	0.331415	0.001311	0.056824	0.261225	0.325294	0.0003	0.0653
[H]C#CC([H])([H])[H]	0.273389	0.28575	0	0.001194	0.251415	0.26275	0	0.001653	0.251415	0.26275	0	0.001653	0.243832	0.253357	0	0.0009