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graphkit-learn/datasets/Acyclic
jajupmochi adb821687d Update test datasets, use pre-given datasets in test_graph_kernels.py. 4 years ago
..
Acyclic Update test datasets, use pre-given datasets in test_graph_kernels.py. 4 years ago
1,1-bis(ethylthio)ethane.ct Change names of datasets. 5 years ago
1,1-bis(isopropylthio)ethane.ct Change names of datasets. 5 years ago
1,1-bis(methylthio)ethane.ct Change names of datasets. 5 years ago
1,1-diethoxyethane.ct Change names of datasets. 5 years ago
1,1-diethoxypentane.ct Change names of datasets. 5 years ago
1,1-diethoxypropane.ct Change names of datasets. 5 years ago
1,1-diisopropoxyethane.ct Change names of datasets. 5 years ago
1,1-diisopropoxypropane.ct Change names of datasets. 5 years ago
1,1-dimethoxy-2,2-dimethylpentane.ct Change names of datasets. 5 years ago
1,1-dimethoxy-2-methylpropane.ct Change names of datasets. 5 years ago
1,1-dimethoxybutane.ct Change names of datasets. 5 years ago
1,1-dimethoxyethane.ct Change names of datasets. 5 years ago
1,1-dimethoxyhexane.ct Change names of datasets. 5 years ago
1,1-dipropoxyethane.ct Change names of datasets. 5 years ago
1,1-dipropoxypropane.ct Change names of datasets. 5 years ago
1,2-bis(ethylthio)ethane.ct Change names of datasets. 5 years ago
1,2-bis(methylthio)ethane.ct Change names of datasets. 5 years ago
1,2-diethoxyethane.ct Change names of datasets. 5 years ago
1,2-dimethoxyethane.ct Change names of datasets. 5 years ago
1,2-dimethoxypropane.ct Change names of datasets. 5 years ago
1,2-dimethylpropyl_ethyl_ether.ct Change names of datasets. 5 years ago
1,2-dimethylpropyl_methyl_ether.ct Change names of datasets. 5 years ago
1,3-bis(ethylthio)propane.ct Change names of datasets. 5 years ago
1,3-diethoxypropane.ct Change names of datasets. 5 years ago
1,3-diisopropoxypropane.ct Change names of datasets. 5 years ago
1,3-dimethoxybutane.ct Change names of datasets. 5 years ago
1,3-dimethoxypentane.ct Change names of datasets. 5 years ago
1,3-dimethoxypropane.ct Change names of datasets. 5 years ago
1,3-dimethylpentyl_methyl_ether.ct Change names of datasets. 5 years ago
1,3-dipropoxypropane.ct Change names of datasets. 5 years ago
1,4-diethoxybutane.ct Change names of datasets. 5 years ago
1,4-dimethoxybutane.ct Change names of datasets. 5 years ago
1,4-dimethoxypentane.ct Change names of datasets. 5 years ago
1,5-dimethoxypentane.ct Change names of datasets. 5 years ago
1,5-dimethylhexyl_methyl_ether.ct Change names of datasets. 5 years ago
1-butyl-propane-2-ol.ct Change names of datasets. 5 years ago
1-ethoxy-1-propoxyethane.ct Change names of datasets. 5 years ago
1-ethoxy-2-methoxyethane.ct Change names of datasets. 5 years ago
1-ethoxy-4-methoxybutane.ct Change names of datasets. 5 years ago
1-ethyl-1,3-dimethylbutyl_methyl_ether.ct Change names of datasets. 5 years ago
1-ethylpropyl_methyl_sulfide.ct Change names of datasets. 5 years ago
1-ethylpropyl_propyl_ether.ct Change names of datasets. 5 years ago
1-methoxy-1-propoxyethane.ct Change names of datasets. 5 years ago
2,2-bis(propylthio)propane.ct Change names of datasets. 5 years ago
2,2-diethoxypropane.ct Change names of datasets. 5 years ago
2,2-dimethoxypropane.ct Change names of datasets. 5 years ago
2,2-dimethylpropyl_ethyl_ether.ct Change names of datasets. 5 years ago
2,4-dimethoxy-2-methylpentane.ct Change names of datasets. 5 years ago
2-ethoxy-2-methoxypropane.ct Change names of datasets. 5 years ago
2-ethylhexyl_methyl_ether.ct Change names of datasets. 5 years ago
3,5-dimethylhexyl_methyl_ether.ct Change names of datasets. 5 years ago
Acyclic.tar.gz Change names of datasets. 5 years ago
bis(1-ethylpropyl)_ether.ct Change names of datasets. 5 years ago
bis(1-methylbutyl)_ether.ct Change names of datasets. 5 years ago
bis(butylthio)methane.ct Change names of datasets. 5 years ago
bis(ethylthio)methane.ct Change names of datasets. 5 years ago
bis(methylthio)methane.ct Change names of datasets. 5 years ago
butyl_ethyl_sulfide.ct Change names of datasets. 5 years ago
butyl_isobutyl_ether.ct Change names of datasets. 5 years ago
butyl_isobutyl_sulfide.ct Change names of datasets. 5 years ago
butyl_isopentyl_ether.ct Change names of datasets. 5 years ago
butyl_isopropyl_ether.ct Change names of datasets. 5 years ago
butyl_isopropyl_sulfide.ct Change names of datasets. 5 years ago
butyl_methyl_ether.ct Change names of datasets. 5 years ago
butyl_methyl_sulfide.ct Change names of datasets. 5 years ago
butyl_pentyl_ether.ct Change names of datasets. 5 years ago
butyl_propyl_ether.ct Change names of datasets. 5 years ago
butyl_propyl_sulfide.ct Change names of datasets. 5 years ago
butyl_sec-butyl_ether.ct Change names of datasets. 5 years ago
butyl_sec-butyl_sulfide.ct Change names of datasets. 5 years ago
butyl_tert-butyl_ether.ct Change names of datasets. 5 years ago
ci00007a011.pdf Change names of datasets. 5 years ago
dataset_bps.ds Change names of datasets. 5 years ago
dataset_bps_old.ds Change names of datasets. 5 years ago
di-sec-butyl_sulfide.ct Change names of datasets. 5 years ago
di-tert-butyl_disulfide.ct Change names of datasets. 5 years ago
di-tert-butyl_ether.ct Change names of datasets. 5 years ago
di-tert-butyl_peroxide.ct Change names of datasets. 5 years ago
di-tert-butyl_sulfide.ct Change names of datasets. 5 years ago
di-tert-pentyl_sulfide.ct Change names of datasets. 5 years ago
dibutyl_disulfide.ct Change names of datasets. 5 years ago
dibutyl_ether.ct Change names of datasets. 5 years ago
dibutylsulfide.ct Change names of datasets. 5 years ago
diethoxymethane.ct Change names of datasets. 5 years ago
diethyl_disulfide.ct Change names of datasets. 5 years ago
diethyl_ether.ct Change names of datasets. 5 years ago
diethyl_peroxide.ct Change names of datasets. 5 years ago
diethyl_sulfide.ct Change names of datasets. 5 years ago
diisobutyl_disulfide.ct Change names of datasets. 5 years ago
diisobutyl_ether.ct Change names of datasets. 5 years ago
diisobutyl_sulfide.ct Change names of datasets. 5 years ago
diisopentyl_ether.ct Change names of datasets. 5 years ago
diisopentyl_sulfide.ct Change names of datasets. 5 years ago
diisopropyl_disulfide.ct Change names of datasets. 5 years ago
diisopropyl_ether.ct Change names of datasets. 5 years ago
diisopropyl_sulfide.ct Change names of datasets. 5 years ago
dimethoxymethane.ct Change names of datasets. 5 years ago
dimethyl_disulfide.ct Change names of datasets. 5 years ago
dimethyl_ether.ct Change names of datasets. 5 years ago
dimethyl_peroxide.ct Change names of datasets. 5 years ago
dimethyl_sulfide.ct Change names of datasets. 5 years ago
dipentyl_ether.ct Change names of datasets. 5 years ago
dipentyl_sulfide.ct Change names of datasets. 5 years ago
dipropoxymethane.ct Change names of datasets. 5 years ago
dipropyl_disulfide.ct Change names of datasets. 5 years ago
dipropyl_ether.ct Change names of datasets. 5 years ago
dipropyl_sulfide.ct Change names of datasets. 5 years ago
ethoxymethoxyethane.ct Change names of datasets. 5 years ago
ethyl_1,1,3,3-tetramethylbutyl_ether.ct Change names of datasets. 5 years ago
ethyl_1,1,3-trimethylbutyl_ether.ct Change names of datasets. 5 years ago
ethyl_1-ethylpropyl_ether.ct Change names of datasets. 5 years ago
ethyl_1-methylbutyl_ether.ct Change names of datasets. 5 years ago
ethyl_2-methylbutyl_sulfide.ct Change names of datasets. 5 years ago
ethyl_butyl_ether.ct Change names of datasets. 5 years ago
ethyl_heptyl_ether.ct Change names of datasets. 5 years ago
ethyl_heptyl_sulfide.ct Change names of datasets. 5 years ago
ethyl_isobutyl_ether.ct Change names of datasets. 5 years ago
ethyl_isobutyl_sulfide.ct Change names of datasets. 5 years ago
ethyl_isopentyl_ether.ct Change names of datasets. 5 years ago
ethyl_isopentyl_sulfide.ct Change names of datasets. 5 years ago
ethyl_isopropyl_disulfide.ct Change names of datasets. 5 years ago
ethyl_isopropyl_ether.ct Change names of datasets. 5 years ago
ethyl_isopropyl_sulfide.ct Change names of datasets. 5 years ago
ethyl_methyl_disulfide.ct Change names of datasets. 5 years ago
ethyl_methyl_ether.ct Change names of datasets. 5 years ago
ethyl_methyl_peroxide.ct Change names of datasets. 5 years ago
ethyl_methyl_sulfide.ct Change names of datasets. 5 years ago
ethyl_octyl_ether.ct Change names of datasets. 5 years ago
ethyl_pentyl_ether.ct Change names of datasets. 5 years ago
ethyl_propyl_disulfide.ct Change names of datasets. 5 years ago
ethyl_propyl_ether.ct Change names of datasets. 5 years ago
ethyl_propyl_sulfide.ct Change names of datasets. 5 years ago
ethyl_sec-butyl_ether.ct Change names of datasets. 5 years ago
ethyl_tert-pentyl_ether.ct Change names of datasets. 5 years ago
ethylthiomethylthiomethane.ct Change names of datasets. 5 years ago
ft9949002015.pdf Change names of datasets. 5 years ago
heptyl_methyl_ether.ct Change names of datasets. 5 years ago
heptyl_methyl_sulfide.ct Change names of datasets. 5 years ago
heptyl_propyl_ether.ct Change names of datasets. 5 years ago
hexyl_methyl_ether.ct Change names of datasets. 5 years ago
hexyl_methyl_sulfide.ct Change names of datasets. 5 years ago
isobutyl_4-methylpentyl_sulfide.ct Change names of datasets. 5 years ago
isobutyl_isopentyl_ether.ct Change names of datasets. 5 years ago
isobutyl_isopropyl_sulfide.ct Change names of datasets. 5 years ago
isobutyl_methyl_ether.ct Change names of datasets. 5 years ago
isobutyl_methyl_sulfide.ct Change names of datasets. 5 years ago
isobutyl_propyl_ether.ct Change names of datasets. 5 years ago
isobutyl_propyl_sulfide.ct Change names of datasets. 5 years ago
isobutyl_tert-butyl_ether.ct Change names of datasets. 5 years ago
isopentyl_methyl_ether.ct Change names of datasets. 5 years ago
isopentyl_methyl_sulfide.ct Change names of datasets. 5 years ago
isopentyl_pentyl_ether.ct Change names of datasets. 5 years ago
isopentyl_propyl_ether.ct Change names of datasets. 5 years ago
isopropyl_heptyl_ether.ct Change names of datasets. 5 years ago
isopropyl_methyl_ether.ct Change names of datasets. 5 years ago
isopropyl_methyl_peroxide.ct Change names of datasets. 5 years ago
isopropyl_methyl_sulfide.ct Change names of datasets. 5 years ago
isopropyl_propyl_disulfide.ct Change names of datasets. 5 years ago
isopropyl_propyl_ether.ct Change names of datasets. 5 years ago
isopropyl_propyl_sulfide.ct Change names of datasets. 5 years ago
isopropyl_tert-pentyl_ether.ct Change names of datasets. 5 years ago
methyl_1,1,4-trimethylpentyl_ether.ct Change names of datasets. 5 years ago
methyl_1-methylbutyl_ether.ct Change names of datasets. 5 years ago
methyl_1-methylheptyl_ether.ct Change names of datasets. 5 years ago
methyl_1-methyloctyl_ether.ct Change names of datasets. 5 years ago
methyl_2-methylbutyl_ether.ct Change names of datasets. 5 years ago
methyl_2-methylbutyl_sulfide.ct Change names of datasets. 5 years ago
methyl_nonyl_sulfide.ct Change names of datasets. 5 years ago
methyl_octyl_ether.ct Change names of datasets. 5 years ago
methyl_octyl_sulfide.ct Change names of datasets. 5 years ago
methyl_pentyl_ether.ct Change names of datasets. 5 years ago
methyl_pentyl_sulfide.ct Change names of datasets. 5 years ago
methyl_propyl_ether.ct Change names of datasets. 5 years ago
methyl_propyl_sulfide.ct Change names of datasets. 5 years ago
methyl_tert-pentyl_ether.ct Change names of datasets. 5 years ago
readme.md Change names of datasets. 5 years ago
sec-butyl_ethyl_disulfide.ct Change names of datasets. 5 years ago
sec-butyl_ethyl_sulfide.ct Change names of datasets. 5 years ago
sec-butyl_isobutyl_ether.ct Change names of datasets. 5 years ago
sec-butyl_isobutyl_sulfide.ct Change names of datasets. 5 years ago
sec-butyl_isopropyl_sulfide.ct Change names of datasets. 5 years ago
sec-butyl_methyl_ether.ct Change names of datasets. 5 years ago
tert-butyl_ethyl_disulfide.ct Change names of datasets. 5 years ago
tert-butyl_ethyl_sulfide.ct Change names of datasets. 5 years ago
tert-butyl_isopentyl_ether.ct Change names of datasets. 5 years ago
tert-butyl_isopropyl_ether.ct Change names of datasets. 5 years ago
tert-butyl_methyl_ether.ct Change names of datasets. 5 years ago
tert-butyl_methyl_sulfide.ct Change names of datasets. 5 years ago
tert-butyl_propyl_ether.ct Change names of datasets. 5 years ago
tert-butyl_propyl_sulfide.ct Change names of datasets. 5 years ago
tert-butyl_tert-pentyl_peroxide.ct Change names of datasets. 5 years ago
testset_0.ds Change names of datasets. 5 years ago
testset_1.ds Change names of datasets. 5 years ago
testset_2.ds Change names of datasets. 5 years ago
testset_3.ds Change names of datasets. 5 years ago
testset_4.ds Change names of datasets. 5 years ago
testset_5.ds Change names of datasets. 5 years ago
testset_6.ds Change names of datasets. 5 years ago
testset_7.ds Change names of datasets. 5 years ago
testset_8.ds Change names of datasets. 5 years ago
testset_9.ds Change names of datasets. 5 years ago
trainset_0.ds Change names of datasets. 5 years ago
trainset_1.ds Change names of datasets. 5 years ago
trainset_2.ds Change names of datasets. 5 years ago
trainset_3.ds Change names of datasets. 5 years ago
trainset_4.ds Change names of datasets. 5 years ago
trainset_5.ds Change names of datasets. 5 years ago
trainset_6.ds Change names of datasets. 5 years ago
trainset_7.ds Change names of datasets. 5 years ago
trainset_8.ds Change names of datasets. 5 years ago
trainset_9.ds Change names of datasets. 5 years ago

readme.md

A database of acyclic molecules with hetero atoms (acyclic ethers, peroxides, acetals and their sulfur analogues). The dataset is concerned with the determination of the boiling point using regression (see dataset.ds) In both results presented bellow GLK stands for graph Laplacian kernel.

references

[1] https://brunl01.users.greyc.fr/CHEMISTRY/index.html#Acyclic

Attention the file dataset_bps.ds is sent to me by Benoit. The original one has some problems and now is renamed dataset_bps_old.ds.

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A Python package for graph kernels, graph edit distances and graph pre-image problem.

Text Jupyter Notebook Python C++ other