Datasets

Currently the database is hosted on the following remote file share server: https://bwsyncandshare.kit.edu/s/98NgmGCDty54kik/download/.

Available Datasets

The following datasets can be downloaded either using the command line interface (CLI) or directly using the python API.

Name	Description	No. Elements	Target Type
MCF_7	-	26776	regression
_price_small	-	80000
_test	-	3	Regression
_test2	-	3	Regression
ames	Ames Mutagenicity Assays	6512	Classification
aqsoldb	Aqueous Solubility	9889	Regression
bace	BACE-1 Binding Affinity	1513	Regression, Classification
bbbp	Blood-Brain Barrier Penetration	1934	Classification
beet	Honey Bee Toxicity	254	Classification
clintox	Clinical Toxicity	1465	Classification
compas_1x	DFT properties of polycyclic aromatic hydrocarbons	34072	Regression
compas_3x	DFT properties of polycyclic aromatic hydrocarbons	39482	Regression
dpp4	DPP-4 inhibitors	3933	Classification
elanos_bp	Boiling Point	5431	regression
elanos_vp	Vapor Pressure	2704	regression
esol	Water Solubility	1127	Regression
freesolv	Hydration Free Energy	639	Regression
hiv	HIV Inhibitors	38040	Classification
lipophilicity	Octanol/Water Distribution Coefficient	4199	Regression
muv	MUV Benchmark	93087	Classification
pcqm4mv2	-	3378606	Regression
qm9	DFT properties of small molecules	134000	Regression
qm9_smiles	DFT properties of small molecules	133882	Regression
sider	Drug Side Effects	1220	Classification
skin_irritation	Skin Irritation	1263	classification
skin_sensitizers	Skin Sensitization	1263	classification
synth_binary_global	-	249455	Classification
synth_binary_local	-	249455	Classification
tox21	Toxicology	7570	Classification
toxcast	Toxicology	6842	Classification