DocumentationΒΆ torchdrug.core Configurable Engine Meter Registry Meta Container torchdrug.data Data Structures Graph Molecule PackedGraph PackedMolecule Dictionary Datasets KnowledgeGraphDataset MoleculeDataset NodeClassificationDataset ReactionDataset SemiSupervised Data Processing DataLoader Dataset Split Methods Feature Functions Atom Features Bond Features Molecule Features Element Constants torchdrug.datasets Knowledge Graph Datasets FB15k FB15k237 WN18 WN18RR Hetionet Molecule Property Prediction Datasets BACE BBBP CEP ChEMBLFiltered ClinTox Delaney FreeSolv HIV Lipophilicity MUV Malaria OPV QM8 QM9 SIDER Tox21 ToxCast ZINC250k ZINC2m MOSES PCQM4M Retrosynthesis Datasets USPTO50k Citation Network Datasets Cora CiteSeer PubMed torchdrug.transforms Graph Transformations TargetNormalize RandomBFSOrder Shuffle VirtualNode Molecule Transformations RemapAtomType VirtualAtom torchdrug.metrics Basic Metrics AUROC AUPRC R2 Variadic Accuracy Chemical Metrics SA QED Chemical Validity LogP Penalized LogP torchdrug.layers Common Layers GaussianSmearing MultiLayerPerceptron MutualInformation PairNorm Sequential Convolution Layers ChebyshevConv ContinuousFilterConv GraphAttentionConv GraphConv GraphIsomorphismConv MessagePassing NeuralFingerprintConv RelationalGraphConv Readout Layers MeanReadout SumReadout MaxReadout Set2Set Softmax Sort Pooling Layers DiffPool MinCutPool Sampler Layers EdgeSampler NodeSampler Flow Layers ConditionalFlow Distribution Layers IndependentGaussian Functional Layers Embedding Score Functions Sparse Matrix Multiplication Variadic Tensor Reduction Tensor Construction Sampling Activation torchdrug.models Knowledge Graph Embedding TransE DistMult ComplEx SimplE RotatE NeuralLP KBGAT Graph Neural Networks ChebNet GCN GAT GIN MPNN NFP RGCN SchNet Normalizing Flow GraphAutoregressiveFlow Self-supervised Models InfoGraph torchdrug.tasks Property Prediction Tasks PropertyPrediction Pre-trained Molecular Representation Tasks EdgePrediction AttributeMasking ContextPrediction Unsupervised Molecule Generation Tasks AutoregressiveGeneration GCPNGeneration Retrosynthesis Tasks CenterIdentification SynthonCompletion Retrosynthesis Knowledge Graph Reasoning Tasks KnowledgeGraphCompletion torchdrug.utils Visualization Auxiliary Torch Functions Distributed Communication File Processing Commandline I/O Decorator Helper functions