def test_vocabulary_legal_at_atom():
vocab = vocabulary.Vocabulary()
test_mol = [me.get_mol(s) for s in test_smiles]
for mol in test_mol:
for atom in mol.GetAtoms():
assert vocab.legal_at_atom(atom) == me.legal_at_atom(mol, atom, vocab.vocab)
def test_action_to_integer_roundtrip_delete():
mol = me.get_mol(
'CCCCCCC1=NN2C(=N)/C(=C\\c3cc(C)n(-c4ccc(C)cc4C)c3C)C(=O)N=C2S1')
vocab = vocabulary.Vocabulary()
act = me.enumerate_deletion_actions(mol)[1]
action_roundtrip = roundtrip_action(act, vocab, mol)
assert list(act.to_array()) == list(action_roundtrip.to_array())
def test_vocabulary_legal_at_bond():
vocab = vocabulary.Vocabulary()
test_mol = [me.get_mol(s) for s in test_smiles]
for mol in test_mol:
for bond in mol.GetBonds():
if not bond.IsInRing():
continue
assert vocab.legal_at_bond(bond) == me.legal_at_bond(mol, bond, vocab.vocab)
def test_action_to_integer_roundtrip_insert_atom():
mol = me.get_mol(
'CCCCCCC1=NN2C(=N)/C(=C\\c3cc(C)n(-c4ccc(C)cc4C)c3C)C(=O)N=C2S1')
vocab = vocabulary.Vocabulary()
act = me.generate_random_atom_insert(mol,
mol.GetAtomWithIdx(1),
vocab,
rng=np.random.RandomState(20))
action_roundtrip = roundtrip_action(act, vocab, mol)
assert list(act.to_array()) == list(action_roundtrip.to_array())
def test_action_canonical_roundtrip(seed):
mol = me.get_mol(
'CCCCCCC1=NN2C(=N)/C(=C\\c3cc(C)n(-c4ccc(C)cc4C)c3C)C(=O)N=C2S1')
vocab = vocabulary.Vocabulary()
act = me.generate_random_atom_insert(mol,
mol.GetAtomWithIdx(1),
vocab,
rng=np.random.RandomState(seed))
encoder = ar.VocabInsertEncoder(vocab)
result, offsets, lengths = action_mol_to_integer(act, mol, encoder)
action_roundtrip = ar.integer_to_action(result, lengths, encoder)
assert (action_mol_to_integer(act, mol,
encoder)[0] == action_mol_to_integer(
action_roundtrip, mol, encoder)[0])