TDC

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TDC molecular datasets

load_tdc_benchmark	Load the TDC benchmark datasets.
load_tdc_splits	Load pre-generated dataset splits from the TDC benchmark.

ADME dataset loaders

adme.load_b3db_classification	Load the classification subset of Blood-Brain-Barrier dataset.
adme.load_b3db_regression	Load the regression subset of Blood-Brain-Barrier dataset.
adme.load_bioavailability_ma	Load the Bioavailability dataset.
adme.load_caco2_wang	Load the Caco-2 dataset.
adme.load_clearance_hepatocyte_az	Load the hepatocyte subset of Clearance AstraZeneca dataset.
adme.load_clearance_microsome_az	Load the microsome subset of Clearance AstraZeneca dataset.
adme.load_cyp1a2_veith	Load the CYP1A2 subset of CYP P450 Veith dataset.
adme.load_cyp2c19_veith	Load the CYP2C19 subset of CYP P450 Veith dataset.
adme.load_cyp2c9_substrate_carbonmangels	Load the CYP2C9 subset of Substrate Carbon-Mangels dataset.
adme.load_cyp2c9_veith	Load the CYP2C9 subset of CYP P450 Veith dataset.
adme.load_cyp2d6_substrate_carbonmangels	Load the CYP2D6 subset of Substrate Carbon-Mangels dataset.
adme.load_cyp2d6_veith	Load the CYP2D6 subset of CYP P450 Veith dataset.
adme.load_cyp3a4_substrate_carbonmangels	Load the CYP3A4 subset of Substrate Carbon-Mangels dataset.
adme.load_cyp3a4_veith	Load the CYP3A4 subset of CYP P450 Veith dataset.
adme.load_half_life_obach	Load the Half Life Obach dataset.
adme.load_hia_hou	Load the Human Intestinal Absorption dataset.
adme.load_hlm	Load the human subset of Human/Rat Liver Microsomal Stability dataset.
adme.load_pampa_approved_drugs	Load the approved drugs subset of PAMPA dataset.
adme.load_pampa_ncats	Load the NCATS subset of PAMPA dataset.
adme.load_pgp_broccatelli	Load the P-gp (P-glycoprotein) Inhibition dataset.
adme.load_ppbr_az	Load the PPBR (Plasma Protein Binding Rate) AstraZeneca dataset.
adme.load_rlm	Load the rat subset of Human/Rat Liver Microsomal Stability dataset.
adme.load_solubility_aqsoldb	Load the Solubility AqSolDB dataset.
adme.load_vdss_lombardo	Load the Volume of Distribution at Steady State dataset.

HTS dataset loaders

hts.load_sarscov2_3clpro_diamond	Load the SARS-CoV-2 3CL Protease Diamond dataset.
hts.load_sarscov2_vitro_touret	Load the SARSCoV2 Vitro Touret dataset.

Toxicity dataset loaders

tox.load_ames	Load the AMES dataset.
tox.load_dili	Load the DILI (Drug Induced Liver Injury) dataset.
tox.load_carcinogens_lagunin	Load the Carcinogens dataset.
tox.load_herg	Load the hERG blockers dataset.
tox.load_herg_central_at_1um	Load the 1 µM subset of hERG Central dataset.
tox.load_herg_central_at_10um	Load the 10 µM subset of hERG Central dataset.
tox.load_herg_central_inhib	Load the inhibition subset of hERG Central dataset.
tox.load_herg_karim	Load the hERG Karim dataset.
tox.load_ld50_zhu	Load the Acute Toxicity LD50 dataset.
tox.load_skin_reaction	Load the Skin Reaction dataset.