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')