def test_wln_reaction():
print('Test datasets for reaction prediction with WLN')
reaction1 = '[CH2:15]([CH:16]([CH3:17])[CH3:18])[Mg+:19].[CH2:20]1[O:21][CH2:22][CH2:23]' \
'[CH2:24]1.[Cl-:14].[OH:1][c:2]1[n:3][cH:4][c:5]([C:6](=[O:7])[N:8]([O:9]' \
'[CH3:10])[CH3:11])[cH:12][cH:13]1>>[OH:1][c:2]1[n:3][cH:4][c:5]([C:6](=[O:7])' \
'[CH2:15][CH:16]([CH3:17])[CH3:18])[cH:12][cH:13]1\n'
reaction2 = '[CH3:14][NH2:15].[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][c:6]([C:7](=[O:8])[OH:9])' \
'[cH:10][cH:11][c:12]1[Cl:13].[OH2:16]>>[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][c:6]' \
'([C:7](=[O:8])[OH:9])[cH:10][cH:11][c:12]1[NH:15][CH3:14]\n'
reactions = [reaction1, reaction2]
# Test utility functions
assert get_bond_changes(reaction2) == {('12', '13', 0.0), ('12', '15', 1.0)}
with open('test.txt', 'w') as f:
for reac in reactions:
f.write(reac)
process_file('test.txt')
with open('test.txt.proc', 'r') as f:
lines = f.readlines()
for i in range(len(lines)):
l = lines[i].strip()
react = reactions[i].strip()
bond_changes = get_bond_changes(react)
assert l == '{} {}'.format(
react,
';'.join(['{}-{}-{}'.format(x[0], x[1], x[2]) for x in bond_changes]))
remove_file('test.txt.proc')
# Test configured dataset
dataset = WLNReactionDataset('test.txt', 'test_graphs.bin')
remove_file('test.txt')
remove_file('test.txt.proc')
remove_file('test_graphs.bin')
def test_wln_reaction():
print('Test datasets for reaction prediction with WLN')
reaction1 = '[CH2:15]([CH:16]([CH3:17])[CH3:18])[Mg+:19].[CH2:20]1[O:21][CH2:22][CH2:23]' \
'[CH2:24]1.[Cl-:14].[OH:1][c:2]1[n:3][cH:4][c:5]([C:6](=[O:7])[N:8]([O:9]' \
'[CH3:10])[CH3:11])[cH:12][cH:13]1>>[OH:1][c:2]1[n:3][cH:4][c:5]([C:6](=[O:7])' \
'[CH2:15][CH:16]([CH3:17])[CH3:18])[cH:12][cH:13]1\n'
reaction2 = '[CH3:14][NH2:15].[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][c:6]([C:7](=[O:8])[OH:9])' \
'[cH:10][cH:11][c:12]1[Cl:13].[OH2:16]>>[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][c:6]' \
'([C:7](=[O:8])[OH:9])[cH:10][cH:11][c:12]1[NH:15][CH3:14]\n'
reactions = [reaction1, reaction2]
# Test utility functions
assert get_bond_changes(reaction2) == {('12', '13', 0.0),
('12', '15', 1.0)}
with open('test.txt', 'w') as f:
for reac in reactions:
f.write(reac)
process_file('test.txt')
with open('test.txt.proc', 'r') as f:
lines = f.readlines()
for i in range(len(lines)):
l = lines[i].strip()
react = reactions[i].strip()
bond_changes = get_bond_changes(react)
assert l == '{} {}'.format(
react, ';'.join([
'{}-{}-{}'.format(x[0], x[1], x[2]) for x in bond_changes
]))
remove_file('test.txt.proc')
# Test configured dataset
dataset = WLNCenterDataset('test.txt', './test_graphs.bin')
remove_file('test_graphs.bin')
with open('test_candidate_bond_changes.txt', 'w') as f:
for reac in reactions:
# simulate fake candidate bond changes
candidate_string = ''
for i in range(2):
candidate_string += '{} {} {:.1f} {:.3f};'.format(
i + 1, i + 2, 0.0, 0.234)
candidate_string += '\n'
f.write(candidate_string)
dataset = WLNRankDataset('test.txt.proc',
'test_candidate_bond_changes.txt', 'train')
remove_file('test.txt')
remove_file('test.txt.proc')
remove_file('test_graphs.bin')
remove_file('test_candidate_bond_changes.txt')
# Test a file of both valid and invalid reactions
reaction1 = '[CH2:15]([CH:16]([CH3:17])[CH3:18])[Mg+:19].[CH2:20]1[O:21][CH2:22][CH2:23]' \
'[CH2:24]1.[Cl-:14].[OH:1][c:2]1[n:3][cH:4][c:5]([C:6](=[O:7])[N:8]([O:9]' \
'[CH3:10])[CH3:11])[cH:12][cH:13]1>>[OH:1][c:2]1[n:3][cH:4][c:5]([C:6](=[O:7])' \
'[CH2:15][CH:16]([CH3:17])[CH3:18])[cH:12][cH:13]1\n'
reaction2 = '[CH3:14][NH2:15].[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][c:6]([C:7](=[O:8])[OH:9])' \
'[cH:10][cH:11][c:12]1[Cl:44].[OH2:16]>>[N+:1](=[O:2])([O-:3])[c:4]1[cH:5][c:6]' \
'([C:7](=[O:8])[OH:9])[cH:10][cH:11][c:12]1[NH:15][CH3:14]\n'
reactions = [reaction1, reaction2]
with open('test.txt', 'w') as f:
for reac in reactions:
f.write(reac)
dataset = WLNCenterDataset('test.txt', './test_graphs.bin')
remove_file('test.txt')
remove_file('test.txt.proc')
remove_file('test_graphs.bin')
remove_file('_valid_reactions.proc')
remove_file('_invalid_reactions.proc')