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Functions121 in github.com/MIRALab-USTC/AI4Sci-MiCaM

⨍ Functions 121◇ Types & classes 28

Functionapply_merging_operation_producer

(motif: str, batch: List[MolGraph], q: Queue)

src/merging_operation_learning.py:175

Functionapply_operations

(batch: List[Tuple[int, str]], mols_pkl_dir: str)

src/motif_vocab_construction.py:17

Functionbatch_collate

(batch: List[mol_train_data])

src/model/dataset.py:28

Input: a batch of vectors for generation. Output: the list of smiles of the generated molecules.

src/model/decoder.py:324

( self, z: torch.Tensor, input: batch_train_data, dev: bool=False, )

src/model/decoder.py:160

(self, x: torch.Tensor)

src/model/nn.py:57

(self, x, edge_index, edge_attr, batch)

src/model/nn.py:128

(self, input: batch_train_data, beta: float, prop_weight: float, dev: bool=Fal

src/model/MiCaM_VAE.py:165

(self, atom_features: torch.Tensor )

src/model/encoder.py:19

(self, data: Data)

src/model/encoder.py:51

Methodget_conn_label

(self, motif_idx: int, order_idx: int)

src/model/vocab.py:62

Methodget_smiles

src/model/vocab.py:17

Functionget_stats_producer

(batch: List[MolGraph], q: Queue)

src/merging_operation_learning.py:92

Functionlabel_attachment

src/model/utils.py:127

Functionload_batch_mols

(batch: List[Tuple[int, str]])

src/merging_operation_learning.py:60

Functionprocess_train_batch

(batch: List[str], raw_dir: str, save_dir: str)

src/make_training_data.py:17

Functionprocess_valid_batch

(batch: List[Tuple[int, str]], save_dir: str)

src/make_training_data.py:27

Methodreset_parameters

src/model/encoder.py:26

Methodsave_motifs_embed

src/model/MiCaM_VAE.py:142

src/model/scheduler.py:25

src/model/scheduler.py:38

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