.. _apidata: Datasets ======== .. contents:: Contents :local: Molecular Property Prediction ----------------------------- Tox21 ````` .. autoclass:: dgllife.data.Tox21 :members: __getitem__, __len__, task_pos_weights :show-inheritance: ESOL ```` .. autoclass:: dgllife.data.ESOL :members: __getitem__, __len__ :show-inheritance: FreeSolv ```````` .. autoclass:: dgllife.data.FreeSolv :members: __getitem__, __len__ :show-inheritance: Lipophilicity ````````````` .. autoclass:: dgllife.data.Lipophilicity :members: __getitem__, __len__ :show-inheritance: PCBA ```` .. autoclass:: dgllife.data.PCBA :members: __getitem__, __len__, task_pos_weights :show-inheritance: MUV ``` .. autoclass:: dgllife.data.MUV :members: __getitem__, __len__, task_pos_weights :show-inheritance: HIV ``` .. autoclass:: dgllife.data.HIV :members: __getitem__, __len__, task_pos_weights :show-inheritance: BACE ```` .. autoclass:: dgllife.data.BACE :members: __getitem__, __len__, task_pos_weights :show-inheritance: BBBP ```` .. autoclass:: dgllife.data.BBBP :members: __getitem__, __len__, task_pos_weights :show-inheritance: ToxCast ``````` .. autoclass:: dgllife.data.ToxCast :members: __getitem__, __len__, task_pos_weights :show-inheritance: SIDER ````` .. autoclass:: dgllife.data.SIDER :members: __getitem__, __len__, task_pos_weights :show-inheritance: ClinTox ``````` .. autoclass:: dgllife.data.ClinTox :members: __getitem__, __len__, task_pos_weights :show-inheritance: Experimental solubility determined at AstraZeneca, extracted from ChEMBL ```````````````````````````````````````````````````````````````````````` .. autoclass:: dgllife.data.AstraZenecaChEMBLSolubility :members: __getitem__, __len__ :show-inheritance: Alchemy for Quantum Chemistry ````````````````````````````` .. autoclass:: dgllife.data.TencentAlchemyDataset :members: set_mean_and_std, __getitem__, __len__ Pubmed Aromaticity `````````````````` .. autoclass:: dgllife.data.PubChemBioAssayAromaticity :members: __getitem__, __len__ :show-inheritance: Adapting to New Datasets with CSV ````````````````````````````````` .. autoclass:: dgllife.data.MoleculeCSVDataset :members: __getitem__, __len__, task_pos_weights Adapting to New Datasets for Inference `````````````````````````````````````` .. autoclass:: dgllife.data.UnlabeledSMILES :members: __getitem__, __len__ Reaction Prediction ------------------- USPTO ````` .. autoclass:: dgllife.data.USPTOCenter :members: __getitem__, __len__ :show-inheritance: .. autoclass:: dgllife.data.USPTORank :members: ignore_large, __getitem__, __len__ :show-inheritance: Adapting to New Datasets for Weisfeiler-Lehman Networks ``````````````````````````````````````````````````````` .. autoclass:: dgllife.data.WLNCenterDataset :members: __getitem__, __len__ .. autoclass:: dgllife.data.WLNRankDataset :members: ignore_large, __getitem__, __len__ Protein-Ligand Binding Affinity Prediction ------------------------------------------ PDBBind ``````` .. autoclass:: dgllife.data.PDBBind :members: __getitem__, __len__