smiles
stringlengths 1
97
| selfies
stringlengths 3
508
| target
float64 -4.23
2.15
|
---|---|---|
CC(C)=CCCC(C)=CC=O | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=O] | 0.390413 |
C=CCCC | [C][=C][C][C][C] | 0.090421 |
CCCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C] | -2.464346 |
CC(C)Cl | [C][C][Branch1][C][C][Cl] | 0.70492 |
CCC(C)CO | [C][C][C][Branch1][C][C][C][O] | 1.159746 |
CCCCCCCCCC(C)O | [C][C][C][C][C][C][C][C][C][C][Branch1][C][C][O] | -0.035382 |
CCOP(=S)(OCC)SCSCC | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][C] | -0.601495 |
CCCCCCCO | [C][C][C][C][C][C][C][O] | 0.511377 |
CCCCCCCC(=O)OC | [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C] | -0.146669 |
CCOP(=S)(OCC)SCSC(C)(C)C | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][Branch1][C][C][Branch1][C][C][C] | -0.913583 |
C=C(Cl)Cl | [C][=C][Branch1][C][Cl][Cl] | 0.593633 |
CCCCC=O | [C][C][C][C][C][=O] | 0.975881 |
CCCCCCCI | [C][C][C][C][C][C][C][I] | -0.940195 |
C=CCCCO | [C][=C][C][C][C][O] | 1.314581 |
CC(C)OC=O | [C][C][Branch1][C][C][O][C][=O] | 1.082329 |
CCCCCC(C)O | [C][C][C][C][C][C][Branch1][C][C][O] | 0.63718 |
C#CCCCCCC | [C][#C][C][C][C][C][C][C] | -0.383759 |
CC(C)CCC(C)(C)C | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | -1.056321 |
CCCC(C)=O | [C][C][C][C][Branch1][C][C][=O] | 1.295226 |
CCCOC(=O)CC | [C][C][C][O][C][=Branch1][C][=O][C][C] | 0.990396 |
CCC(Br)(CC)C(=O)NC(N)=O | [C][C][C][Branch1][C][Br][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | 0.090421 |
CCCCC(=O)OCC | [C][C][C][C][C][=Branch1][C][=O][O][C][C] | 0.29848 |
CC(=O)OCCC(C)C | [C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C] | 0.458153 |
CCCBr | [C][C][C][Br] | 0.550086 |
COP(=S)(OC)SCC(=O)N(C)C=O | [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=O] | 0.421864 |
NC(N)=S | [N][C][Branch1][C][N][=S] | 1.541994 |
ClC(Cl)(Cl)C(Cl)(Cl)Cl | [Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | -0.388598 |
CCC[N+](=O)[O-] | [C][C][C][N+1][=Branch1][C][=O][O-1] | 1.000073 |
CCCOC(C)C | [C][C][C][O][C][Branch1][C][C][C] | 0.73879 |
ClCCl | [Cl][C][Cl] | 1.082329 |
COC=O | [C][O][C][=O] | 1.667797 |
CC(C)C | [C][C][Branch1][C][C][C] | 0.153323 |
CCCCC | [C][C][C][C][C] | -0.151507 |
C=C(C)CCC | [C][=C][Branch1][C][C][C][C][C] | -0.078929 |
CC(C)C(C)C(C)C | [C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][C] | -0.935357 |
C=CCCCCCCCC | [C][=C][C][C][C][C][C][C][C][C] | -1.278896 |
CC(=O)OCC(COC(C)=O)OC(C)=O | [C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O] | 1.096845 |
CCCCCCCBr | [C][C][C][C][C][C][C][Br] | -0.756329 |
CCOC(=O)CC(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C] | 0.990396 |
C/C=C/CC | [C][/C][=C][/C][C] | 0.158161 |
ClC=C(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][Cl] | 0.438799 |
CO | [C][O] | 2.146816 |
CCC(C)=O | [C][C][C][Branch1][C][C][=O] | 1.638765 |
CCCCCCO | [C][C][C][C][C][C][O] | 0.787176 |
CCCCCCl | [C][C][C][C][C][Cl] | 0.066228 |
C=CC=C | [C][=C][C][=C] | 0.482346 |
CCCOC(C)=O | [C][C][C][O][C][Branch1][C][C][=O] | 1.038782 |
NC(=O)CCl | [N][C][=Branch1][C][=O][C][Cl] | 1.377482 |
CCCCCC=O | [C][C][C][C][C][C][=O] | 0.758145 |
CC(C)=CCC/C(C)=C\CO | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][O] | 0.19687 |
CC[N+](=O)[O-] | [C][C][N+1][=Branch1][C][=O][O-1] | 1.280711 |
CCCC(C)(COC(N)=O)COC(N)=O | [C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O] | 0.512829 |
CI | [C][I] | 0.903302 |
CCCCC(=O)CCCC | [C][C][C][C][C][=Branch1][C][=O][C][C][C][C] | 0.138807 |
CCC(C)CC | [C][C][C][Branch1][C][C][C][C] | -0.393436 |
N#CCCl | [N][#C][C][Cl] | 1.342645 |
CCCCCCCCC(=O)OCC | [C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | -0.451499 |
CCC(C)Cl | [C][C][C][Branch1][C][C][Cl] | 0.438799 |
C#CCCCC | [C][#C][C][C][C][C] | 0.245256 |
C#CCCCCCCC | [C][#C][C][C][C][C][C][C][C] | -0.664396 |
CC(C)OC(C)C | [C][C][Branch1][C][C][O][C][Branch1][C][C][C] | 0.854916 |
CNN | [C][N][N] | 2.035529 |
C#CC | [C][#C][C] | 1.188778 |
CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C | [C][C][N][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | -0.261827 |
C=CC=O | [C][=C][C][=O] | 1.662958 |
CCCCl | [C][C][C][Cl] | 0.675889 |
CCOC(C)=O | [C][C][O][C][Branch1][C][C][=O] | 1.367805 |
CCCC(C)(C)C | [C][C][C][C][Branch1][C][C][Branch1][C][C][C] | -0.722459 |
CCCCOC(=O)CCCCCCCCC(=O)OCCCC | [C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C] | -0.497949 |
C=CC(=C)C | [C][=C][C][=Branch1][C][=C][C] | 0.404929 |
C=CC(C)(O)CCC=C(C)C | [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C] | 0.424283 |
OCC(O)C(O)C(O)C(O)CO | [O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O] | 1.416191 |
CCCC(=O)CCC | [C][C][C][C][=Branch1][C][=O][C][C][C] | 0.758145 |
CC(=O)C(C)(C)C | [C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | 1.038782 |
N#CC(Cl)(Cl)Cl | [N][#C][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 0.338156 |
CCCCCCCCC(C)=O | [C][C][C][C][C][C][C][C][C][Branch1][C][C][=O] | -0.20957 |
CSC | [C][S][C] | 1.169424 |
CCOC(N)=O | [C][C][O][C][Branch1][C][N][=O] | 1.798438 |
CC(C)C(O)C(C)C | [C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C] | 0.796853 |
CCCCBr | [C][C][C][C][Br] | 0.240417 |
CC(=O)CC(C)C | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | 1.029105 |
OCC(O)C(O)C(O)C(O)CO | [O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O] | 1.914564 |
CCS | [C][C][S] | 1.096845 |
ClCC(Cl)Cl | [Cl][C][C][Branch1][C][Cl][Cl] | 0.67105 |
CCCCCCCCl | [C][C][C][C][C][C][C][Cl] | -0.548271 |
ClC(Cl)C(Cl)Cl | [Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl] | 0.545247 |
CCN(CC)C(=O)C(Cl)=CCOP(=O)(OC)OC | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C] | 1.640217 |
CCCCCCCl | [C][C][C][C][C][C][Cl] | -0.122476 |
CCCCCCCCCCCCCCCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | -2.645309 |
CC(Cl)Cl | [C][C][Branch1][C][Cl][Cl] | 0.762983 |
ClC(Cl)(Cl)Cl | [Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 0.269449 |
COC(C)(C)C | [C][O][C][Branch1][C][C][Branch1][C][C][C] | 1.271034 |
CCCCCCCCCCCCCCCCO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] | -1.999843 |
CCC(C)(C)CO | [C][C][C][Branch1][C][C][Branch1][C][C][C][O] | 0.883948 |
CCCOC(=O)CCC | [C][C][C][O][C][=Branch1][C][=O][C][C][C] | 0.540409 |
CCCOC=O | [C][C][C][O][C][=O] | 1.150069 |
CC(C)CC(C)C | [C][C][Branch1][C][C][C][C][Branch1][C][C][C] | -0.674074 |
CCCCCCCCCC(=O)OCC | [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | -0.596656 |
CCCOCC | [C][C][C][O][C][C] | 1.067813 |
CC(C)O | [C][C][Branch1][C][C][O] | 1.595218 |
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Dataset Card for delaney
Dataset Summary
delaney
(aka. ESOL
) is a dataset included in MoleculeNet. Water solubility data(log solubility in mols per litre) for common organic small molecules.
Dataset Structure
Data Fields
Each split contains
smiles
: the SMILES representation of a moleculeselfies
: the SELFIES representation of a moleculetarget
: log solubility in mols per litre
Data Splits
The dataset is split into an 80/10/10 train/valid/test split using scaffold split.
Source Data
Initial Data Collection and Normalization
Data was originially generated by the Pande Group at Standford
Licensing Information
This dataset was originally released under an MIT license
Citation Information
@misc{https://doi.org/10.48550/arxiv.1703.00564,
doi = {10.48550/ARXIV.1703.00564},
url = {https://arxiv.org/abs/1703.00564},
author = {Wu, Zhenqin and Ramsundar, Bharath and Feinberg, Evan N. and Gomes, Joseph and Geniesse, Caleb and Pappu, Aneesh S. and Leswing, Karl and Pande, Vijay},
keywords = {Machine Learning (cs.LG), Chemical Physics (physics.chem-ph), Machine Learning (stat.ML), FOS: Computer and information sciences, FOS: Computer and information sciences, FOS: Physical sciences, FOS: Physical sciences},
title = {MoleculeNet: A Benchmark for Molecular Machine Learning},
publisher = {arXiv},
year = {2017},
copyright = {arXiv.org perpetual, non-exclusive license}
}
Contributions
Thanks to @zanussbaum for adding this dataset.
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Homepage: https://moleculenet.org/
Homepage: https://moleculenet.org/
Repository: https://github.com/deepchem/deepchem/tree/master
Repository: https://github.com/deepchem/deepchem/tree/master
Paper: https://arxiv.org/abs/1703.00564
Paper: https://arxiv.org/abs/1703.00564
Size of downloaded dataset files:
158 kB
Size of the auto-converted Parquet files:
59.4 kB
Number of rows:
1,128