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smiles-transformers-subset

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train · 50.6k rows

text stringlengths 5 37	formula stringlengths 2 16 ⌀	NumHDonors int64 0 8 ⌀	NumHAcceptors int64 0 13 ⌀	MolLogP float64 -13.42 13.3 ⌀	NumHeteroatoms int64 0 13 ⌀	RingCount int64 0 7 ⌀	NumRotatableBonds int64 0 34 ⌀	NumAromaticBonds int64 0 27 ⌀	NumAcidGroups int64 0 6 ⌀	NumBasicGroups int64 0 8 ⌀	Apol float64 7.46 185 ⌀	text_length int64 5 37
O=CCO	C2H4O2	1	2	-0.8224	2	0	1	0	0	0	7.791172	5
S.S.S	H6S3	0	0	0.3384	3	0	0	0	0	0	12.700758	5
COCCN	C3H9NO	1	2	-0.4085	2	0	2	0	0	1	13.183137	5
OCCCSC	C4H10OS	1	2	0.7318	2	0	3	0	0	0	17.40993	6
N.O=CO	CH5NO2	2	2	-0.1372	3	0	0	0	1	0	7.797965	6
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OCCOCCO	C4H10O3	2	3	-1.0124	3	0	4	0	0	0	16.11393	7
OCCSCCO	C4H10O2S	2	3	-0.2958	3	0	4	0	0	0	18.21193	7
OCCCSCC	C5H12OS	1	2	1.1219	2	0	4	0	0	0	20.503516	7
N#CCCCC	C5H9N	0	1	1.70018	1	0	2	0	0	0	15.901137	7
N#CCCCO	C4H7NO	1	2	0.28248	2	0	2	0	0	0	13.609551	7
O=CCCCN	C4H9NO	1	2	-0.0758	2	0	3	0	0	1	14.943137	7
O=CCCCC	C5H10O	0	1	1.3755	1	0	3	0	0	0	16.26993	7
NCC#CCN	C4H8N2	2	2	-1.0928	2	0	0	0	0	2	14.574344	7
C=C=CCN	C4H7N	1	1	0.2862	1	0	1	0	0	1	12.807551	7
NCC#CBr	C3H4BrN	1	1	0.3009	2	0	0	0	0	1	12.097172	7
CC#CCCN	C5H9N	1	1	0.3585	1	0	1	0	0	1	15.901137	7
Cl.NCCN	C2H9ClN2	2	2	-0.6744	3	0	1	0	0	2	13.901137	7
O=CC=CCC	C5H8O	0	1	1.1515	1	0	2	0	0	0	14.936344	8
OCCCCCCC	C7H16O	1	1	1.9491	1	0	5	0	0	0	23.790688	8
OCC(S)CS	C3H8OS2	3	3	0.2069	3	0	2	0	0	0	17.216344	8
ONCC(C)C	C4H11NO	2	2	0.6212	2	0	2	0	0	0	16.276723	8
OC(CP)CP	C3H10OP2	1	1	0.0975	3	0	2	0	0	0	20.00993	8
PCC(P)CP	C3H11P3	0	0	0.9803	3	0	2	0	0	0	23.504723	8
S(C)CCCN	C4H11NS	1	2	0.6982	2	0	3	0	0	1	18.374723	8
O1CCOCC1	C4H8O2	0	2	0.0332	2	1	0	0	0	0	13.978344	8
N#CC#CCN	C4H4N2	1	2	-0.52792	2	0	0	0	0	1	11.907172	8
OC1COCC1O	C4H8O3	2	3	-1.2616	3	1	0	0	0	0	14.780344	9
S=C=NCCCC	C5H9NS	0	2	1.8893	2	0	3	0	0	0	18.801137	9
ClCCN(C)C	C4H10ClN	0	1	0.7868	2	0	2	0	0	1	16.98793	9
S1CCC1CCC	C6H12S	0	1	2.292	1	1	2	0	0	0	21.461516	9
S=C=NCC=C	C4H5NS	0	2	1.2752	2	0	2	0	0	0	14.373965	9
OC(C=C)CC	C5H10O	1	1	0.9433	1	0	2	0	0	0	16.26993	9
S(SCC=C)C	C4H8S2	0	2	2.1836	2	0	3	0	0	0	18.174344	9
ClCC(O)CO	C3H7ClO2	2	2	-0.4216	3	0	2	0	0	0	13.731551	9
O=C(OCC)N	C3H7NO2	1	2	0.1016	3	0	1	0	0	0	12.651551	9
N#CC#CC#N	C4N2	0	2	0.03696	2	0	0	0	0	0	9.24	9
C=C1CCCC1	C6H10	0	0	2.1166	0	1	0	0	0	0	17.22793	9
N#CC(C)CC	C5H9N	0	1	1.55608	1	0	1	0	0	0	15.901137	9
O=C(O)COC	C3H6O3	1	2	-0.2826	3	0	2	0	1	0	11.686758	9
OCCCC(C)C	C6H14O	1	1	1.4149	1	0	3	0	0	0	20.697102	9
OC(CC)CCC	C6H14O	1	1	1.5574	1	0	3	0	0	0	20.697102	9
OC(CN)CCN	C4H12N2O	3	3	-1.3452	3	0	3	0	0	2	18.043516	9
S(SSC)SSC	C2H6S5	0	5	3.572	5	0	4	0	0	0	22.020758	9
OCC(C)CCC	C6H14O	1	1	1.4149	1	0	3	0	0	0	20.697102	9
O(C)CCCCC	C6H14O	0	1	1.823	1	0	4	0	0	0	20.697102	9
O=CC(O)CO	C3H6O3	2	3	-1.4615	3	0	2	0	0	0	11.686758	9
OC1CSCC1N	C4H9NOS	2	3	-0.5786	3	1	0	0	0	1	17.843137	9
OC1=CCCN1	C4H7NO	2	2	0.3791	2	1	0	0	0	0	13.609551	9
NC/C=C/CN	C4H10N2	2	2	-0.54	2	0	2	0	0	2	15.90793	9
CCC=C=CCN	C6H11N	1	1	1.0664	1	0	2	0	0	1	18.994723	9
NNC(=O)CS	C2H6N2OS	3	3	-1.0939	4	0	1	0	0	0	13.422758	9
NC/C=C\Cl	C3H6ClN	1	1	0.6976	2	0	1	0	0	1	12.560758	9
CC1=NCCN1	C4H8N2	1	2	0.008	2	1	0	0	0	2	14.574344	9
NC/C=C/Cl	C3H6ClN	1	1	0.6976	2	0	1	0	0	1	12.560758	9
C=C(C)C=O	C4H6O	0	1	0.7614	1	0	1	0	0	0	11.842758	9
C[As](O)O	CH5AsO2	2	2	-0.911	3	0	0	0	0	0	11.007965	9
C1SCSSCS1	C3H6S4	0	4	2.7203	4	1	0	0	0	0	20.880758	9
S=C1OCCCN1	C4H7NOS	1	2	0.2812	3	1	0	0	0	0	16.509551	10
S(SCCC)CCC	C6H14S2	0	2	3.1878	2	0	5	0	0	0	25.695102	10
O=C(N)COCC	C4H9NO2	1	2	-0.4918	3	0	3	0	0	0	15.745137	10
S=C=NC(C)C	C4H7NS	0	2	1.4976	2	0	1	0	0	0	15.707551	10
OCC=CC=CCC	C7H12O	1	1	1.5011	1	0	3	0	0	0	21.123516	10
OC(C)(C)CN	C4H11NO	2	2	-0.284	2	0	1	0	0	1	16.276723	10
OCC1NCCCC1	C6H13NO	2	2	0.1208	2	1	1	0	0	1	21.130309	10
NC(C)CCCCC	C7H17N	1	1	1.9139	1	0	4	0	0	1	24.755481	10
S(SC)SCC=C	C4H8S3	0	3	2.8318	3	0	4	0	0	0	21.074344	10
S(SCCN)CCN	C4H12N2S2	2	4	0.2852	4	0	5	0	0	2	23.041516	10
S1SSSSSSS1	S8	0	8	5.1856	8	1	0	0	0	0	23.2	10
C=C(C=CC)C	C6H10	0	0	2.1386	0	0	1	0	0	0	17.22793	10
O=C(C)CCSC	C5H10OS	0	2	1.3285	2	0	3	0	0	0	19.16993	10
O=CC(CC)CC	C6H12O	0	1	1.6215	1	0	3	0	0	0	19.363516	10
OCCN(CC)CC	C6H15NO	1	2	0.3205	2	0	4	0	0	1	22.463895	10
O=C(C=C)CC	C5H8O	0	1	1.1515	1	0	2	0	0	0	14.936344	10
NNc1ncccn1	C4H6N4	2	4	-0.2378	4	1	1	6	0	0	15.440758	10
CC(O)C#CCO	C5H8O2	2	2	-0.6371	2	0	0	0	0	0	15.738344	10
OC(F)(F)CF	C2H3F3O	1	1	0.541	4	0	1	0	0	0	7.993379	10
C=Cn1ccnc1	C5H6N2	0	2	0.9836	2	1	1	5	0	0	15.000758	10
CSCC(=O)NN	C3H8N2OS	2	3	-0.6607	4	0	2	0	0	0	16.516344	10
NCC#CC#CCN	C6H8N2	2	2	-1.0894	2	0	0	0	0	2	18.094344	10
CC#CC(=O)O	C4H4O2	1	1	0.0943	2	0	0	0	1	0	11.311172	10
C#CC(=O)OC	C4H4O2	0	2	-0.2074	2	0	0	0	0	0	11.311172	10
C=C(C=O)CC	C5H8O	0	1	1.1515	1	0	2	0	0	0	14.936344	10
NCCC(=O)CN	C4H10N2O	2	3	-1.137	3	0	3	0	0	2	16.70993	10
OP(O)(=S)S	H3O2PS2	3	1	0.1253	5	0	0	0	0	0	13.034379	10
CCNCC(=O)O	C4H9NO2	2	2	-0.3195	3	0	3	0	1	1	15.745137	10
OCCCCCCCC=C	C9H18O	1	1	2.5053	1	0	7	0	0	0	28.644274	11
OCC#CC(O)CC	C6H10O2	2	2	-0.247	2	0	1	0	0	0	18.83193	11
O=CCCCCCCCC	C9H18O	0	1	2.9359	1	0	7	0	0	0	28.644274	11
N#CCCCCCCSC	C8H15NS	0	2	2.82348	2	0	6	0	0	0	28.081895	11
C=CCCCCCCCC	C10H20	0	0	3.923	0	0	7	0	0	0	30.93586	11
O=C(OCC)CSC	C5H10O2S	0	3	0.9125	3	0	3	0	0	0	19.97193	11
C(=C(C)C)CC	C6H12	0	0	2.3626	0	0	1	0	0	0	18.561516	11
O=S(SCCCC)C	C5H12OS2	0	2	1.8132	3	0	4	0	0	0	23.403516	11
O=C(O)CNCCO	C4H9NO3	3	3	-1.3471	4	0	4	0	1	1	16.547137	11
NCCCNCCCCCN	C8H21N3	3	3	0.0538	3	0	8	0	0	3	31.382653	11
O=C1N=CCCC1	C5H7NO	0	1	0.7677	2	1	0	0	0	0	15.369551	11
O=CCC(N)C=O	C4H7NO2	1	3	-0.8984	3	0	3	0	0	1	14.411551	11
O=S(CCO)CCO	C4H10O3S	2	3	-1.2803	4	0	4	0	0	0	19.01393	11
SC=1C=CSC1C	C5H6S2	1	2	2.34522	2	1	0	5	0	0	18.600758	11

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