path # lines of code conda/dgllife/conda_build_config.yaml 3 conda/dgllife/meta.yaml 27 python/__init__.py 1 python/setup.py 44 python/dgllife/libinfo.py 1 python/dgllife/__init__.py 8 python/dgllife/model/pretrain/__init__.py 30 python/dgllife/model/pretrain/property_prediction.py 30 python/dgllife/model/pretrain/reaction.py 23 python/dgllife/model/pretrain/generative_models.py 37 python/dgllife/model/pretrain/moleculenet/bbbp.py 195 python/dgllife/model/pretrain/moleculenet/__init__.py 26 python/dgllife/model/pretrain/moleculenet/pcba.py 183 python/dgllife/model/pretrain/moleculenet/muv.py 178 python/dgllife/model/pretrain/moleculenet/clintox.py 121 python/dgllife/model/pretrain/moleculenet/lipophilicity.py 188 python/dgllife/model/pretrain/moleculenet/hiv.py 194 python/dgllife/model/pretrain/moleculenet/sider.py 199 python/dgllife/model/pretrain/moleculenet/esol.py 179 python/dgllife/model/pretrain/moleculenet/bace.py 193 python/dgllife/model/pretrain/moleculenet/toxcast.py 198 python/dgllife/model/pretrain/moleculenet/freesolv.py 187 python/dgllife/model/pretrain/moleculenet/tox21.py 223 python/dgllife/model/model_zoo/acnn.py 108 python/dgllife/model/model_zoo/pagtn_predictor.py 28 python/dgllife/model/model_zoo/mpnn_predictor.py 32 python/dgllife/model/model_zoo/wln_reaction_ranking.py 66 python/dgllife/model/model_zoo/__init__.py 22 python/dgllife/model/model_zoo/wln_reaction_center.py 73 python/dgllife/model/model_zoo/gin_predictor.py 43 python/dgllife/model/model_zoo/attentivefp_predictor.py 34 python/dgllife/model/model_zoo/dgmg.py 337 python/dgllife/model/model_zoo/gcn_predictor.py 33 python/dgllife/model/model_zoo/gnn_ogb_predictor.py 51 python/dgllife/model/model_zoo/weave_predictor.py 39 python/dgllife/model/model_zoo/potentialnet.py 122 python/dgllife/model/model_zoo/schnet_predictor.py 19 python/dgllife/model/model_zoo/nf_predictor.py 40 python/dgllife/model/model_zoo/jtvae.py 712 python/dgllife/model/model_zoo/hadamard_link_predictor.py 32 python/dgllife/model/model_zoo/mlp_predictor.py 13 python/dgllife/model/model_zoo/mgcn_predictor.py 26 python/dgllife/model/model_zoo/gat_predictor.py 40 python/dgllife/model/gnn/gat.py 79 python/dgllife/model/gnn/__init__.py 13 python/dgllife/model/gnn/schnet.py 59 python/dgllife/model/gnn/gcn.py 70 python/dgllife/model/gnn/weave.py 95 python/dgllife/model/gnn/mpnn.py 40 python/dgllife/model/gnn/pagtn.py 90 python/dgllife/model/gnn/graphsage.py 39 python/dgllife/model/gnn/gnn_ogb.py 164 python/dgllife/model/gnn/gin.py 99 python/dgllife/model/gnn/mgcn.py 107 python/dgllife/model/gnn/wln.py 102 python/dgllife/model/gnn/nf.py 110 python/dgllife/model/gnn/attentivefp.py 119 python/dgllife/model/__init__.py 4 python/dgllife/model/readout/attentivefp_readout.py 51 python/dgllife/model/readout/mlp_readout.py 26 python/dgllife/model/readout/__init__.py 5 python/dgllife/model/readout/sum_and_max.py 16 python/dgllife/model/readout/weighted_sum_and_max.py 17 python/dgllife/model/readout/weave_readout.py 56 python/dgllife/utils/eval.py 103 python/dgllife/utils/analysis.py 130 python/dgllife/utils/mol_to_graph.py 230 python/dgllife/utils/__init__.py 9 python/dgllife/utils/early_stop.py 68 python/dgllife/utils/featurizers.py 599 python/dgllife/utils/splitters.py 210 python/dgllife/utils/jtvae/__init__.py 1 python/dgllife/utils/jtvae/chemutils.py 263 python/dgllife/utils/jtvae/vocab.py 41 python/dgllife/utils/jtvae/mol_tree.py 108 python/dgllife/utils/io.py 88 python/dgllife/utils/complex_to_graph.py 212 python/dgllife/data/bbbp.py 41 python/dgllife/data/uspto.py 811 python/dgllife/data/__init__.py 20 python/dgllife/data/smiles_inference.py 26 python/dgllife/data/pcba.py 41 python/dgllife/data/pdbbind.py 187 python/dgllife/data/muv.py 41 python/dgllife/data/clintox.py 33 python/dgllife/data/astrazeneca_chembl_solubility.py 45 python/dgllife/data/lipophilicity.py 40 python/dgllife/data/csv_dataset.py 92 python/dgllife/data/hiv.py 41 python/dgllife/data/sider.py 33 python/dgllife/data/jtvae.py 222 python/dgllife/data/pubchem_aromaticity.py 15 python/dgllife/data/esol.py 58 python/dgllife/data/bace.py 41 python/dgllife/data/toxcast.py 33 python/dgllife/data/freesolv.py 43 python/dgllife/data/tox21.py 30 python/dgllife/data/alchemy.py 159 readthedocs.yml 7 docker/install/conda_env/torch_cpu.yml 23 docker/install/conda_env/torch_gpu.yml 23