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unit: def smiles_to_complete_graph()
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id: 249
unit: def save_checkpoint()
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unit: def bond_stereo_one_hot()
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unit: def molecular_weight_indices()
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unit: def load_candidate_bond_changes_for_one_reaction()
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unit: def get_product_smiles()
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id: 255
unit: def load_candidate_bond_changes()
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unit: def __init__()
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unit: def __getitem__()
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unit: def forward()
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unit: def teacher_forcing()
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id: 260
unit: def sample_eval()
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id: 261
unit: def reset_parameters()
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unit: def forward()
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unit: def reset_parameters()
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unit: def reset_parameters()
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unit: def __init__()
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id: 267
unit: def load_checkpoint()
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id: 268
unit: def atom_hybridization_one_hot()
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unit: def mkdir_p()
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unit: def featurize_nodes_and_compute_combo_scores()
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id: 273
unit: def set_mean_and_std()
file: python/dgllife/data/alchemy.py
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id: 274
unit: def truncated_normal_()
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id: 275
unit: def reset()
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id: 276
unit: def add_bond()
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id: 277
unit: def forward()
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id: 278
unit: def dgmg_reduce()
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id: 279
unit: def init_weights()
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id: 280
unit: def sum_ligand_features()
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id: 281
unit: def forward()
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id: 282
unit: def reset_parameters()
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id: 283
unit: def reset_parameters()
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id: 284
unit: def reset_parameters()
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id: 285
unit: def get_edge_types()
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id: 286
unit: def reset_parameters()
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id: 287
unit: def forward()
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id: 288
unit: def __init__()
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id: 289
unit: def __init__()
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id: 290
unit: def forward()
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id: 291
unit: def forward()
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id: 292
unit: def forward()
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id: 293
unit: def update()
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id: 294
unit: def _finalize()
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id: 295
unit: def atom_type_one_hot()
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id: 296
unit: def atom_chiral_tag_one_hot()
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id: 297
unit: def bond_type_one_hot()
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id: 298
unit: def sanitize()
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id: 299
unit: def ring_bond_equal()
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id: 300
unit: def local_attach()
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id: 301
unit: def filter_out_hydrogens()
file: python/dgllife/utils/complex_to_graph.py
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id: 302
unit: def bookkeep_product()
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id: 303
unit: def get_lib_path()
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id: 304
unit: def forward()
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id: 305
unit: def reset_parameters()
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id: 306
unit: def index_select_ND()
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id: 307
unit: def reset_parameters()
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id: 308
unit: def edata_to_dict()
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id: 309
unit: def __init__()
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unit: def forward()
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id: 311
unit: def reset_parameters()
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id: 312
unit: def reset_parameters()
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id: 313
unit: def reset_parameters()
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id: 314
unit: def forward()
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id: 315
unit: def forward()
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id: 316
unit: def one_hot_encoding()
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id: 317
unit: def atom_chirality_type_one_hot()
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id: 318
unit: def bond_direction_one_hot()
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id: 319
unit: def __init__()
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id: 320
unit: def train_val_test_split()
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id: 321
unit: def k_fold_split()
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id: 322
unit: def get_mol()
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id: 323
unit: def get_clique_mol()
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id: 324
unit: def load_smiles_from_txt()
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id: 325
unit: def pmap()
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id: 326
unit: def get_atomic_numbers()
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id: 327
unit: def __getitem__()
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id: 328
unit: def process_line()
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id: 329
unit: def is_connected_change_combo()
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id: 330
unit: def __getitem__()
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id: 331
unit: def __getitem__()
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unit: def __getitem__()
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id: 333
unit: def task_pos_weights()
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id: 334
unit: def __getitem__()
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id: 335
unit: def __getitem__()
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unit: def __getitem__()
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unit: def __getitem__()
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id: 338
unit: def prepare_log_prob()
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id: 339
unit: def forward()
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id: 340
unit: def reset_parameters()
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id: 341
unit: def forward()
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id: 342
unit: def get_root_ids()
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id: 343
unit: def reset_parameters()
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id: 344
unit: def reset_parameters()
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id: 345
unit: def __init__()
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id: 346
unit: def reset_parameters()
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id: 347
unit: def forward()
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id: 348
unit: def reset_parameters()
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id: 349
unit: def reset_parameters()
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id: 350
unit: def forward()
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id: 351
unit: def __init__()
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id: 352
unit: def count_frequency()
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id: 353
unit: def atom_partial_charge()
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unit: def __init__()
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id: 355
unit: def train_val_test_sanity_check()
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id: 356
unit: def k_fold_split()
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id: 357
unit: def copy_atom()
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id: 358
unit: def int_2_one_hot()
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id: 359
unit: def __len__()
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id: 360
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unit: def __getitem__()
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id: 362
unit: def get_bond_featurizer_dec()
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id: 363
unit: def __getitem__()
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id: 364
unit: def __call__()
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unit: def forward()
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id: 366
unit: def forward()
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id: 367
unit: def forward()
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id: 368
unit: def add_atom()
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id: 369
unit: def get_current_smiles()
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id: 370
unit: def dgmg_msg()
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unit: def prepare_log_prob()
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unit: def prepare_log_prob()
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unit: def forward()
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unit: def sample_prior()
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unit: def forward()
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unit: def forward()
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unit: def reset_parameters()
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unit: def forward()
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unit: def __init__()
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unit: def forward()
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id: 389
unit: def forward()
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id: 390
unit: def forward()
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unit: def reset_parameters()
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id: 392
unit: def extra_repr()
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id: 393
unit: def reset_parameters()
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id: 394
unit: def pearson_r2()
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unit: def mae()
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unit: def rmse()
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id: 397
unit: def atomic_number_one_hot()
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id: 398
unit: def atom_degree_one_hot()
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id: 399
unit: def atom_total_degree_one_hot()
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id: 400
unit: def atom_explicit_valence_one_hot()
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id: 401
unit: def atom_implicit_valence_one_hot()
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id: 402
unit: def atom_total_num_H_one_hot()
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id: 403
unit: def atom_formal_charge_one_hot()
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id: 404
unit: def atom_num_radical_electrons_one_hot()
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id: 405
unit: def atom_is_aromatic_one_hot()
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id: 406
unit: def atom_is_in_ring_one_hot()
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id: 407
unit: def feat_size()
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id: 408
unit: def bond_is_conjugated_one_hot()
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id: 409
unit: def bond_is_in_ring_one_hot()
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id: 410
unit: def feat_size()
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unit: def feat_size()
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id: 412
unit: def train_val_test_split()
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id: 413
unit: def get_slots()
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id: 414
unit: def add_node_and_update()
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id: 415
unit: def add_edge_or_not()
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id: 416
unit: def choose_dest_and_update()
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id: 417
unit: def reset_parameters()
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unit: def forward()
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unit: def reset_parameters()
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id: 420
unit: def forward()
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id: 421
unit: def reset_parameters()
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unit: def forward()
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id: 423
unit: def reset_parameters()
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id: 424
unit: def reset_parameters()
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id: 425
unit: def reset_parameters()
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id: 426
unit: def __init__()
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id: 427
unit: def reset_parameters()
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id: 428
unit: def reset_parameters()
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id: 429
unit: def reset_parameters()
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id: 430
unit: def reset_parameters()
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id: 431
unit: def __init__()
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id: 432
unit: def __call__()
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id: 433
unit: def count_and_log()
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id: 434
unit: def k_fold_split()
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id: 435
unit: def set_atommap()
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id: 436
unit: def recover()
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id: 437
unit: def assemble()
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id: 438
unit: def __getitem__()
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id: 439
unit: def num_atoms()
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unit: def _initialize_edge_repr()
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unit: def count_step()
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id: 442
unit: def forward()
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id: 443
unit: def reset_parameters()
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unit: def reset_parameters()
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id: 445
unit: def forward()
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id: 446
unit: def apply_edges1()
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id: 447
unit: def apply_edges2()
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id: 448
unit: def apply_edges()
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id: 449
unit: def __init__()
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unit: def __call__()
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id: 451
unit: def _check_higher()
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id: 452
unit: def _check_lower()
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id: 453
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id: 454
unit: def atom_degree()
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id: 455
unit: def atom_total_degree()
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id: 456
unit: def atom_explicit_valence()
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id: 457
unit: def atom_implicit_valence()
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id: 458
unit: def atom_total_num_H()
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id: 459
unit: def atom_formal_charge()
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id: 460
unit: def atom_num_radical_electrons()
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id: 461
unit: def atom_is_aromatic()
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id: 462
unit: def atom_is_in_ring()
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id: 463
unit: def atom_mass()
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id: 464
unit: def atom_is_chiral_center()
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id: 466
unit: def bond_is_conjugated()
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id: 467
unit: def bond_is_in_ring()
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id: 468
unit: def train_val_test_split()
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id: 469
unit: def k_fold_split()
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id: 470
unit: def get_smiles()
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id: 471
unit: def atom_equal()
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id: 472
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id: 473
unit: def get_smiles()
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id: 474
unit: def get_slots()
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id: 475
unit: def size()
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id: 476
unit: def size()
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id: 477
unit: def __len__()
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id: 482
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id: 483
unit: def __len__()
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id: 484
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id: 488
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