def test_fwd_reaction():
mol1 = Molecule(smiles="CC(=O)O", sanitize=True)
mol2 = Molecule(smiles="NC", sanitize=True)
reaction = Reaction(
mols=[mol1, mol2],
smarts="[C:1](=[O:2])-[OD1].[N!H0:3]>>[C:1](=[O:2])[N:3]")
products = reaction.apply()
assert len(products) == 1
assert len(products[0]) == 1
assert products[0][0].smiles == "CNC(C)=O"
def setup_complete_tree(fresh_tree, mocker, mock_stock):
tree = fresh_tree
state1 = mocker.MagicMock()
state1.mols = [
TreeMolecule(
parent=None,
transform=0,
smiles="CN1CCC(C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2F)CC1",
)
]
state1.in_stock_list = [False]
state1.score = 0.049
state1.is_solved = False
node1 = mocker.MagicMock()
node1.state = state1
node1.parent = None
node1.is_expanded = True
action1 = (
"([C:2]-[CH;D3;+0:1](-[C:3])-[C;H0;D3;+0:4](=[O;H0;D1;+0:6])-[c:5])"
">>(Cl-[CH;D3;+0:1](-[C:2])-[C:3]).(N#[C;H0;D2;+0:4]-[c:5]).([OH2;D0;+0:6])"
)
reaction1 = Reaction(state1.mols[0], action1)
reaction1.apply()
node1.__getitem__.return_value = {"action": reaction1}
node1.is_terminal.return_value = False
tree.root = node1
state2 = mocker.MagicMock()
state2.mols = [
TreeMolecule(parent=state1.mols[0], smiles=smiles) for smiles in
["CN1CCC(Cl)CC1", "N#Cc1cccc(NC(=O)c2ccc(F)cc2)c1F", "O"]
]
state2.in_stock_list = [True, False, True]
state2.score = 0.68
state2.is_solved = False
node2 = mocker.MagicMock()
node2.parent = node1
node2.is_expanded = True
node2.state = state2
node1.promising_child.return_value = node2
node1.children.return_value = [node2]
action2 = (
"([O;D1;H0:2]=[C;H0;D3;+0:1](-[c:3])-[NH;D2;+0:4]-[c:5])"
">>(Cl-[C;H0;D3;+0:1](=[O;D1;H0:2])-[c:3]).([NH2;D1;+0:4]-[c:5])")
reaction2 = Reaction(state2.mols[1], action2)
reaction2.apply()
node2.__getitem__.return_value = {"action": reaction2}
state3 = mocker.MagicMock()
state3.mols = [
TreeMolecule(parent=state2.mols[1], smiles=smiles)
for smiles in ["N#Cc1cccc(N)c1F", "O=C(Cl)c1ccc(F)cc1"]
]
state3.in_stock_list = [True, True]
state3.stock = mocker.MagicMock()
state3.stock.__contains__.side_effect = [
False, True, False, True, True, True
]
state3.score = 0.99
state3.is_solved = True
node3 = mocker.MagicMock()
node3.parent = node2
node3.state = state3
node2.promising_child.return_value = node3
node2.children.return_value = [node3]
return tree, [node1, node2, node3]