def decode_test():
wrong = 0
for tot, s in enumerate(sys.stdin):
s = s.split()[0]
tree = MolTree(s)
tree.recover()
cur_mol = copy_edit_mol(tree.nodes[0].mol)
global_amap = [{}] + [{} for node in tree.nodes]
global_amap[1] = {
atom.GetIdx(): atom.GetIdx()
for atom in cur_mol.GetAtoms()
}
dfs_assemble(cur_mol, global_amap, [], tree.nodes[0], None)
cur_mol = cur_mol.GetMol()
cur_mol = Chem.MolFromSmiles(Chem.MolToSmiles(cur_mol))
set_atommap(cur_mol)
dec_smiles = Chem.MolToSmiles(cur_mol)
gold_smiles = Chem.MolToSmiles(Chem.MolFromSmiles(s))
if gold_smiles != dec_smiles:
print(gold_smiles, dec_smiles)
wrong += 1
print(wrong, tot + 1)
def test_tree(self):
"""test_tree."""
for smiles in self.__smiles:
tree = MolTree(smiles)
self.assertTrue(tree.get_nodes())
for node in tree.get_nodes():
self.assertTrue(node.get_smiles())
self.assertTrue(
all([
neighbour.get_smiles()
for neighbour in node.get_neighbors()
]))
def tree_test():
for s in sys.stdin:
s = s.split()[0]
tree = MolTree(s)
print('-------------------------------------------')
print(s)
for node in tree.nodes:
print(node.smiles, [x.smiles for x in node.neighbors])
def reconstruct(self, smiles, prob_decode=False):
mol_tree = MolTree(smiles)
mol_tree.recover()
_, tree_vec, mol_vec = self.encode([mol_tree])
tree_mean = self.T_mean(tree_vec)
tree_log_var = -torch.abs(
self.T_var(tree_vec)) #Following Mueller et al.
mol_mean = self.G_mean(mol_vec)
mol_log_var = -torch.abs(
self.G_var(mol_vec)) #Following Mueller et al.
epsilon = create_var(torch.randn(1, int(self.latent_size / 2)), False)
tree_vec = tree_mean + torch.exp(tree_log_var / 2) * epsilon
epsilon = create_var(torch.randn(1, int(self.latent_size / 2)), False)
mol_vec = mol_mean + torch.exp(mol_log_var / 2) * epsilon
return self.decode(tree_vec, mol_vec, prob_decode)
def test_decode(self):
"""test_decode."""
for smiles in self.__smiles:
tree = MolTree(smiles)
tree.recover()
cur_mol = copy_edit_mol(tree.get_nodes()[0].get_mol())
global_amap = [{}] + [{} for _ in tree.get_nodes()]
global_amap[1] = {
atom.GetIdx(): atom.GetIdx()
for atom in cur_mol.GetAtoms()
}
dfs_assemble(cur_mol, global_amap, [], tree.get_nodes()[0], None)
cur_mol = cur_mol.GetMol()
cur_mol = rdkit.Chem.MolFromSmiles(rdkit.Chem.MolToSmiles(cur_mol))
set_atommap(cur_mol)
dec_smiles = rdkit.Chem.MolToSmiles(cur_mol)
gold_smiles = rdkit.Chem.MolToSmiles(
rdkit.Chem.MolFromSmiles(smiles))
if gold_smiles != dec_smiles:
print(gold_smiles, dec_smiles)
self.assertEqual(gold_smiles, dec_smiles)
def encode_latent_mean(self, smiles_list):
mol_batch = [MolTree(s) for s in smiles_list]
for mol_tree in mol_batch:
mol_tree.recover()
_, tree_vec, mol_vec = self.encode(mol_batch)
tree_mean = self.T_mean(tree_vec)
mol_mean = self.G_mean(mol_vec)
return torch.cat([tree_mean, mol_mean], dim=1)
def test_vae():
vocab = [x.strip('\r\n ') for x in open('data/vocab.txt')]
vocab = Vocab(vocab)
mol_batch = [MolTree(smiles) for smiles in smiles_batch]
for mol_tree in mol_batch:
mol_tree.recover()
mol_tree.assemble()
set_batch_nodeID(mol_batch, vocab)
nx_mol_batch = [DGLMolTree(smiles) for smiles in smiles_batch]
for nx_mol_tree in nx_mol_batch:
nx_mol_tree.recover()
nx_mol_tree.assemble()
dgl_set_batch_nodeID(nx_mol_batch, vocab)
vae = JTNNVAE(vocab, 50, 50, 3)
dglvae = DGLJTNNVAE(vocab, 50, 50, 3)
e1 = torch.randn(len(smiles_batch), 25)
e2 = torch.randn(len(smiles_batch), 25)
dglvae.embedding = vae.embedding
dgljtnn, dgljtmpn, dglmpn, dgldecoder = dglvae.jtnn, dglvae.jtmpn, dglvae.mpn, dglvae.decoder
jtnn, mpn, decoder, jtmpn = vae.jtnn, vae.mpn, vae.decoder, vae.jtmpn
dgljtnn.enc_tree_update.W_z = jtnn.W_z
dgljtnn.enc_tree_update.W_h = jtnn.W_h
dgljtnn.enc_tree_update.W_r = jtnn.W_r
dgljtnn.enc_tree_update.U_r = jtnn.U_r
dgljtnn.enc_tree_gather_update.W = jtnn.W
dgljtnn.embedding = jtnn.embedding
dgljtmpn.W_i = jtmpn.W_i
dgljtmpn.gather_updater.W_o = jtmpn.W_o
dgljtmpn.loopy_bp_updater.W_h = jtmpn.W_h
mpn.W_i = dglmpn.W_i
mpn.W_o = dglmpn.gather_updater.W_o
mpn.W_h = dglmpn.loopy_bp_updater.W_h
decoder.W = dgldecoder.W
decoder.U = dgldecoder.U
decoder.W_o = dgldecoder.W_o
decoder.U_s = dgldecoder.U_s
decoder.W_z = dgldecoder.dec_tree_edge_update.W_z
decoder.W_r = dgldecoder.dec_tree_edge_update.W_r
decoder.U_r = dgldecoder.dec_tree_edge_update.U_r
decoder.W_h = dgldecoder.dec_tree_edge_update.W_h
decoder.embedding = dgldecoder.embedding
dglvae.T_mean = vae.T_mean
dglvae.G_mean = vae.G_mean
dglvae.T_var = vae.T_var
dglvae.G_var = vae.G_var
loss, kl_loss, wacc, tacc, aacc, sacc = vae(mol_batch, e1=e1, e2=e2)
loss_dgl, kl_loss_dgl, wacc_dgl, tacc_dgl, aacc_dgl, sacc_dgl = dglvae(nx_mol_batch, e1=e1, e2=e2)
assert torch.allclose(loss, loss_dgl)
assert torch.allclose(kl_loss, kl_loss_dgl)
assert torch.allclose(wacc, wacc_dgl)
assert torch.allclose(tacc, tacc_dgl)
assert np.allclose(aacc, aacc_dgl)
assert np.allclose(sacc, sacc_dgl)
def test_enum(self):
"""test_enum."""
for smiles in self.__smiles:
tree = MolTree(smiles)
tree.recover()
tree.assemble()
for node in tree.get_nodes():
if node.get_label() not in node.get_candidates():
print(tree.get_smiles())
print(node.get_smiles(),
[x.get_smiles() for x in node.get_neighbors()])
print(node.get_label(), len(node.get_candidates()))
def to_vocab(line):
vocab = set()
cid, smi, label = line.strip().split('\t')
try:
mol = MolTree(smi, skip_stereo=True)
except SmilesFailure:
print('SmilesFailure with CID', cid)
return
for c in mol.nodes:
vocab.add(c.smiles)
return vocab
def recon_eval(self, smiles):
mol_tree = MolTree(smiles)
mol_tree.recover()
_, tree_vec, mol_vec = self.encode([mol_tree])
tree_mean = self.T_mean(tree_vec)
tree_log_var = -torch.abs(
self.T_var(tree_vec)) #Following Mueller et al.
mol_mean = self.G_mean(mol_vec)
mol_log_var = -torch.abs(
self.G_var(mol_vec)) #Following Mueller et al.
all_smiles = []
for i in range(10):
epsilon = create_var(torch.randn(1, int(self.latent_size / 2)),
False)
tree_vec = tree_mean + torch.exp(tree_log_var / 2) * epsilon
epsilon = create_var(torch.randn(1, self.latent_size / 2), False)
mol_vec = mol_mean + torch.exp(mol_log_var / 2) * epsilon
for j in range(10):
new_smiles = self.decode(tree_vec, mol_vec, prob_decode=True)
all_smiles.append(new_smiles)
return all_smiles
def count():
cnt, n = 0, 0
for s in sys.stdin:
s = s.split()[0]
tree = MolTree(s)
tree.recover()
tree.assemble()
for node in tree.nodes:
cnt += len(node.cands)
n += len(tree.nodes)
def enum_test():
for s in sys.stdin:
s = s.split()[0]
tree = MolTree(s)
tree.recover()
tree.assemble()
for node in tree.nodes:
if node.label not in node.cands:
print(tree.smiles)
print(node.smiles, [x.smiles for x in node.neighbors])
print(node.label, len(node.cands))
def test_treedec():
mol_batch = [MolTree(smiles) for smiles in smiles_batch]
for mol_tree in mol_batch:
mol_tree.recover()
mol_tree.assemble()
tree_vec = torch.randn(len(mol_batch), 5)
vocab = [x.strip('\r\n ') for x in open('data/vocab.txt')]
vocab = Vocab(vocab)
set_batch_nodeID(mol_batch, vocab)
nx_mol_batch = [DGLMolTree(smiles) for smiles in smiles_batch]
for nx_mol_tree in nx_mol_batch:
nx_mol_tree.recover()
nx_mol_tree.assemble()
dgl_set_batch_nodeID(nx_mol_batch, vocab)
emb = nn.Embedding(vocab.size(), 5)
dgljtnn = DGLJTNNDecoder(vocab, 5, 5, emb)
dgl_q_loss, dgl_p_loss, dgl_q_acc, dgl_p_acc = dgljtnn(nx_mol_batch, tree_vec)
jtnn = JTNNDecoder(vocab, 5, 5, emb)
jtnn.W = dgljtnn.W
jtnn.U = dgljtnn.U
jtnn.W_o = dgljtnn.W_o
jtnn.U_s = dgljtnn.U_s
jtnn.W_z = dgljtnn.dec_tree_edge_update.W_z
jtnn.W_r = dgljtnn.dec_tree_edge_update.W_r
jtnn.U_r = dgljtnn.dec_tree_edge_update.U_r
jtnn.W_h = dgljtnn.dec_tree_edge_update.W_h
q_loss, p_loss, q_acc, p_acc = jtnn(mol_batch, tree_vec)
assert isclose(p_loss, dgl_p_loss)
assert isclose(q_loss, dgl_q_loss)
assert isclose(p_acc, dgl_p_acc)
assert isclose(q_acc, dgl_q_acc)
import sys
from jtnn.mol_tree import MolTree
lg = rdkit.RDLogger.logger()
lg.setLevel(rdkit.RDLogger.CRITICAL)
smiles = [
"O=C1[C@@H]2C=C[C@@H](C=CC2)C1(c1ccccc1)c1ccccc1",
"O=C([O-])CC[C@@]12CCCC[C@]1(O)OC(=O)CC2",
"ON=C1C[C@H]2CC3(C[C@@H](C1)c1ccccc12)OCCO3",
"C[C@H]1CC(=O)[C@H]2[C@@]3(O)C(=O)c4cccc(O)c4[C@@H]4O[C@@]43[C@@H](O)C[C@]2(O)C1",
'Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)ccc1Br',
'CC(C)(C)c1ccc(C(=O)N[C@H]2CCN3CCCc4cccc2c43)cc1',
"O=c1c2ccc3c(=O)n(-c4nccs4)c(=O)c4ccc(c(=O)n1-c1nccs1)c2c34",
"O=C(N1CCc2c(F)ccc(F)c2C1)C1(O)Cc2ccccc2C1"
]
mol_tree = MolTree("C")
assert len(mol_tree.nodes) > 0
def tree_test():
for s in sys.stdin:
s = s.split()[0]
tree = MolTree(s)
print('-------------------------------------------')
print(s)
for node in tree.nodes:
print(node.smiles, [x.smiles for x in node.neighbors])
def decode_test():
wrong = 0
for tot, s in enumerate(sys.stdin):
s = s.split()[0]
def __getitem__(self, idx):
smiles = self.data[idx]
mol_tree = MolTree(smiles)
mol_tree.recover()
mol_tree.assemble()
return mol_tree, self.prop_data[idx]
def test_treeenc():
mol_batch = [MolTree(smiles) for smiles in smiles_batch]
for mol_tree in mol_batch:
mol_tree.recover()
mol_tree.assemble()
vocab = [x.strip('\r\n ') for x in open('data/vocab.txt')]
vocab = Vocab(vocab)
set_batch_nodeID(mol_batch, vocab)
emb = nn.Embedding(vocab.size(), 5)
jtnn = JTNNEncoder(vocab, 5, emb)
root_batch = [mol_tree.nodes[0] for mol_tree in mol_batch]
tree_mess, tree_vec = jtnn(root_batch)
nx_mol_batch = [DGLMolTree(smiles) for smiles in smiles_batch]
for nx_mol_tree in nx_mol_batch:
nx_mol_tree.recover()
nx_mol_tree.assemble()
dgl_set_batch_nodeID(nx_mol_batch, vocab)
dgljtnn = DGLJTNNEncoder(vocab, 5, emb)
dgljtnn.enc_tree_update.W_z = jtnn.W_z
dgljtnn.enc_tree_update.W_h = jtnn.W_h
dgljtnn.enc_tree_update.W_r = jtnn.W_r
dgljtnn.enc_tree_update.U_r = jtnn.U_r
dgljtnn.enc_tree_gather_update.W = jtnn.W
mol_tree_batch, dgl_tree_vec = dgljtnn(nx_mol_batch)
dgl_tree_mess = mol_tree_batch.get_e_repr()['m']
assert dgl_tree_mess.shape[0] == len(tree_mess)
fail = False
for u, v in tree_mess:
eid = mol_tree_batch.get_edge_id(u, v)
if not allclose(tree_mess[(u, v)], dgl_tree_mess[eid]):
fail = True
print(u, v, tree_mess[(u, v)], dgl_tree_mess[eid][0])
assert not fail
assert allclose(dgl_tree_vec, tree_vec)
# Graph decoder
cands = []
dglcands = []
jtmpn = JTMPN(5, 4)
dgljtmpn = DGLJTMPN(5, 4)
dgljtmpn.W_i = jtmpn.W_i
dgljtmpn.gather_updater.W_o = jtmpn.W_o
dgljtmpn.loopy_bp_updater.W_h = jtmpn.W_h
for i, mol_tree in enumerate(mol_batch):
for node in mol_tree.nodes:
if node.is_leaf or len(node.cands) == 1:
continue
cands.extend([(cand, mol_tree.nodes, node) for cand in node.cand_mols])
cand_vec = jtmpn(cands, tree_mess)
for i, mol_tree in enumerate(nx_mol_batch):
for node_id, node in mol_tree.nodes.items():
if node['is_leaf'] or len(node['cands']) == 1:
continue
dglcands.extend([
(cand, mol_tree, node_id) for cand in node['cand_mols']
])
assert len(cands) == len(dglcands)
for item, dglitem in zip(cands, dglcands):
assert Chem.MolToSmiles(item[0]) == Chem.MolToSmiles(dglitem[0])
dgl_cand_vec = dgljtmpn(dglcands, mol_tree_batch)
# TODO: add check. Seems that the original implementation has a bug
assert allclose(cand_vec, dgl_cand_vec)
def optimize(self, smiles, sim_cutoff, lr=2.0, num_iter=20):
mol_tree = MolTree(smiles)
mol_tree.recover()
_, tree_vec, mol_vec = self.encode([mol_tree])
mol = Chem.MolFromSmiles(smiles)
fp1 = AllChem.GetMorganFingerprint(mol, 2)
tree_mean = self.T_mean(tree_vec)
tree_log_var = -torch.abs(
self.T_var(tree_vec)) #Following Mueller et al.
mol_mean = self.G_mean(mol_vec)
mol_log_var = -torch.abs(
self.G_var(mol_vec)) #Following Mueller et al.
mean = torch.cat([tree_mean, mol_mean], dim=1)
log_var = torch.cat([tree_log_var, mol_log_var], dim=1)
cur_vec = create_var(mean.data, True)
visited = []
for step in range(num_iter):
prop_val = self.propNN(cur_vec).squeeze()
grad = torch.autograd.grad(prop_val, cur_vec)[0]
cur_vec = cur_vec.data + lr * grad.data
cur_vec = create_var(cur_vec, True)
visited.append(cur_vec)
l, r = 0, num_iter - 1
while l < r - 1:
mid = int((l + r) / 2)
new_vec = visited[mid]
tree_vec, mol_vec = torch.chunk(new_vec, 2, dim=1)
new_smiles = self.decode(tree_vec, mol_vec, prob_decode=False)
if new_smiles is None:
r = mid - 1
continue
new_mol = Chem.MolFromSmiles(new_smiles)
fp2 = AllChem.GetMorganFingerprint(new_mol, 2)
sim = DataStructs.TanimotoSimilarity(fp1, fp2)
if sim < sim_cutoff:
r = mid - 1
else:
l = mid
"""
best_vec = visited[0]
for new_vec in visited:
tree_vec,mol_vec = torch.chunk(new_vec, 2, dim=1)
new_smiles = self.decode(tree_vec, mol_vec, prob_decode=False)
if new_smiles is None: continue
new_mol = Chem.MolFromSmiles(new_smiles)
fp2 = AllChem.GetMorganFingerprint(new_mol, 2)
sim = DataStructs.TanimotoSimilarity(fp1, fp2)
if sim >= sim_cutoff:
best_vec = new_vec
"""
tree_vec, mol_vec = torch.chunk(visited[l], 2, dim=1)
#tree_vec,mol_vec = torch.chunk(best_vec, 2, dim=1)
new_smiles = self.decode(tree_vec, mol_vec, prob_decode=False)
if new_smiles is None:
return smiles, 1.0
new_mol = Chem.MolFromSmiles(new_smiles)
fp2 = AllChem.GetMorganFingerprint(new_mol, 2)
sim = DataStructs.TanimotoSimilarity(fp1, fp2)
if sim >= sim_cutoff:
return new_smiles, sim
else:
return smiles, 1.0
