def encode_from_smiles(self, smiles_list):
tree_batch = [MolTree(s) for s in smiles_list]
_, jtenc_holder, mpn_holder = tensorize(tree_batch,
self.vocab,
assm=False)
tree_vecs, _, mol_vecs = self.encode(jtenc_holder, mpn_holder)
return torch.cat([tree_vecs, mol_vecs], dim=-1)
def encode_latent_from_smiles(self, smiles_list):
tree_batch = [MolTree(s) for s in smiles_list]
_, jtenc_holder, mpn_holder = tensorize(tree_batch,
self.vocab,
assm=False)
tree_vecs, _, mol_vecs = self.encode(jtenc_holder, mpn_holder)
z_tree_vecs, _ = self.rsample(tree_vecs, self.T_mean, self.T_var)
z_mol_vecs, _ = self.rsample(mol_vecs, self.G_mean, self.G_var)
return torch.cat([z_tree_vecs, z_mol_vecs], dim=-1)