def encode(self, mol_batch):
    set_batch_nodeID(mol_batch, self.vocab)
    smiles_batch = [mol_tree.smiles for mol_tree in mol_batch]
    mol_vec = self.mpn(mol2graph(smiles_batch))
    return mol_vec
def encode(self, mol_batch):
    set_batch_nodeID(mol_batch, self.vocab)
    smiles_batch = [mol_tree.smiles for mol_tree in mol_batch]
    mol_vec = self.mpn(mol2graph(smiles_batch))
    return mol_vec