"""
Classifies: CHEBI:55465 7-hydroxyisoflavones
"""
from rdkit import Chem

def is_7_hydroxyisoflavones(smiles: str):
    """
    Determines if a molecule is a 7-hydroxyisoflavone based on its SMILES string.
    
    Args:
        smiles (str): SMILES string of the molecule

    Returns:
        bool: True if molecule is a 7-hydroxyisoflavone, False otherwise
        str: Reason for classification
    """
    # Parse SMILES string
    mol = Chem.MolFromSmiles(smiles)
    if mol is None:
        return False, "Invalid SMILES string"
    
    # Define a SMARTS pattern for the 7-hydroxyisoflavone core structure
    # Here we attempt to generalize more based on provided examples
    general_pattern = Chem.MolFromSmarts("Oc1ccc2c(c1)occ(-c1ccc(O)c(O)c1)c2=O")

    # Check if the molecule matches the generic 7-hydroxyisoflavone pattern
    if not mol.HasSubstructMatch(general_pattern):
        # If it doesn't match, check a more relaxed core to improve sensitivity, given the diversity
        alternate_pattern = Chem.MolFromSmarts("Oc1ccc2c(c1)occ(-c1ccccc1)c2=O")  # Simplified allowances

        if not mol.HasSubstructMatch(alternate_pattern):
            return False, "Does not match 7-hydroxyisoflavone core structure"

    # Perform additional feature checks if needed
    # For example, checking for additional functional groups characteristic of known examples
    phenyl_ring_check = Chem.MolFromSmarts("c1ccccc1")
    if not mol.HasSubstructMatch(phenyl_ring_check):
        return False, "Missing characteristic phenyl ring structure found in 7-hydroxyisoflavones"
    
    # Further customization: Add specific substituents or configurations that strengthen the presence of a derivative

    return True, "Matches the 7-hydroxyisoflavone core structure"

# Example usage
smiles_examples = [
    "Oc1cc(O)c2c(c1)occ(-c1ccc3OCOc3c1)c2=O",  # Example 7-hydroxyisoflavone
    "COc1ccc(ccc1O)-c1coc2cc(O)ccc2c1=O",  # Example
    # Add more SMILES strings for testing
]

for smiles in smiles_examples:
    result, reason = is_7_hydroxyisoflavones(smiles)
    print(f"SMILES: {smiles} -> Is 7-hydroxyisoflavone? {result}. Reason: {reason}")


__metadata__ = {   'chemical_class': {   'id': 'CHEBI:55465',
                          'name': '7-hydroxyisoflavones',
                          'definition': 'A hydroxyisoflavone compound having a '
                                        'hydroxy group at the 7-position.',
                          'parents': ['CHEBI:38755'],
                          'xrefs': ['MetaCyc:7-hydroxyisoflavones'],
                          'all_positive_examples': []},
    'config': None,
    'message': '\n'
               'Attempt failed: F1 score of 0.3439490445859873 is too low.\n'
               'Outcomes:\n'
               '------\n'
               '\n'
               'True positives: SMILES: Oc1cc(O)c2c(c1)occ(-c1ccc3OCOc3c1)c2=O '
               'NAME: 5-hydroxypseudobaptigenin REASON: CORRECT Matches the '
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: CC1(C)Oc2c(O)cc(cc2C=C1)-c1coc2cc(O)cc(O)c2c1=O '
               'NAME: semilicoisoflavone B REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: COc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O NAME: '
               "7,4'-dihydroxy-3'-methoxyisoflavone REASON: CORRECT Matches "
               'the refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'COC1=C(CC=C(C)C)C(=C(O)C=C1O)C1=COC2=CC(O)=CC=C2C1=O NAME: '
               'kwakhurin REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O NAME: '
               'tectorigenin REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O NAME: '
               'neobavaisoflavone REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: CC(C)=CCc1c(O)c(O)ccc1-c1coc2cc(O)cc(O)c2c1=O NAME: '
               "5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone "
               'REASON: CORRECT Matches the refined 7-hydroxyisoflavone core '
               'structure\n'
               ' * SMILES: CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O NAME: '
               'isowighteone REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1occ(-c1ccc(O)cc1)c2=O '
               'NAME: genistein 8-C-glucoside REASON: CORRECT Matches the '
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'CC(C)=CCc1c(O)c(CC(O)C(C)=C)c(O)c2c1occ(-c1ccc(O)c(O)c1)c2=O '
               'NAME: millewanin G REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O NAME: '
               'dalnigrein REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: COc1c(O)cc(cc1CC=C(C)C)-c1coc2cc(O)ccc2c1=O NAME: '
               'erylatissin A REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O NAME: '
               'genistein REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: C1=C(C(=O)C=2C=CC(O)=C(C2O1)CC=C(C)C)C=3C=CC(O)=CC3 '
               'NAME: 8-prenyldaidzein REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O NAME: formononetin '
               'REASON: CORRECT Matches the refined 7-hydroxyisoflavone core '
               'structure\n'
               ' * SMILES: CC(C)=CCc1c(O)ccc(c1O)-c1coc2cc(O)cc(O)c2c1=O NAME: '
               'licoisoflavone A REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O NAME: '
               "5,7,4'-trihydroxy-6,8-diprenylisoflavone REASON: CORRECT "
               'Matches the refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: CC(C)(O)CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O NAME: '
               'isowigtheone hydrate REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: Oc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O NAME: '
               "4',6,7-trihydroxyisoflavone REASON: CORRECT Matches the "
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O NAME: biochanin '
               'A REASON: CORRECT Matches the refined 7-hydroxyisoflavone core '
               'structure\n'
               ' * SMILES: COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O NAME: '
               "2'-hydroxyformononetin REASON: CORRECT Matches the refined "
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: Oc1cc(O)c2c(c1)occ(-c1ccc(O)c(O)c1)c2=O NAME: '
               'orobol REASON: CORRECT Matches the refined 7-hydroxyisoflavone '
               'core structure\n'
               ' * SMILES: Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O NAME: daidzein '
               'REASON: CORRECT Matches the refined 7-hydroxyisoflavone core '
               'structure\n'
               ' * SMILES: COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O NAME: calycosin '
               'REASON: CORRECT Matches the refined 7-hydroxyisoflavone core '
               'structure\n'
               ' * SMILES: CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O NAME: '
               'luteone REASON: CORRECT Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               'False positives: SMILES: '
               'O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC=C(C3=O)C4=C(O)C=C(O)C=C4)=C2)CC=C(C)C)CO '
               'NAME: Luteone 7-glucoside REASON: WRONGLY CLASSIFIED Matches '
               'the refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1C2=C(C(=O)C(C3=CC=C(OCC=C(C)C)C=C3)=C1)C(O)=C(OC)C(O)=C2 '
               'NAME: Isoaurmillone REASON: WRONGLY CLASSIFIED Matches the '
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1C(C=CC=2C1=C(CC(O)C(C)=C)C=3OC=C(C(=O)C3C2O)C4=CC=C(O)C=C4)(C)C '
               'NAME: Euchrenone b8 REASON: WRONGLY CLASSIFIED Matches the '
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1C2=C(CC=C(C)C)C(O)=CC(O)=C2C(=O)C(C3=CC=C(OC)C=C3)=C1 NAME: '
               'Gancaonin M REASON: WRONGLY CLASSIFIED Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)C(O)=O '
               'NAME: Daidzein 7-O-glucuronide REASON: WRONGLY CLASSIFIED '
               'Matches the refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1C(CCC=2C1=C(CCC(O)(C)C)C=3OC=C(C(=O)C3C2O)C4=C(OC)C=C(OC)C=C4)(C)C '
               'NAME: '
               "1'',2''-Dihydro-8-hydroxyisopentanyl-2'-methoxy-4'-O-methylalpinumisoflavone "
               'REASON: WRONGLY CLASSIFIED Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1C(C=CC2=C1C=C(O)C3=C2OC=C(C3=O)C4=C(O)C=C(O)C=C4)(C)C NAME: '
               'Parvisoflavone A REASON: WRONGLY CLASSIFIED Matches the '
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: COc1cc(cc(O)c1OC)-c1coc2cc(O)c(OC)c(O)c2c1=O NAME: '
               'irigenin REASON: WRONGLY CLASSIFIED Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1C(C(O)CC=2C1=C(C=CC2O)C=3C(=O)C4=C(OC3)C=C(O)C(=C4O)CC=C(C)C)(C)C '
               'NAME: Lupinisolone C REASON: WRONGLY CLASSIFIED Matches the '
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: O1C2=C(C(=O)C(C3=CC(OC)=C(OC)C=C3)=C1)C=CC=4OCOC24 '
               'NAME: Maximaisoflavone D REASON: WRONGLY CLASSIFIED Matches '
               'the refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: O1C(C=CC2=C1C=CC3=C2OC=C(C3=O)C4=CC=C(OC)C=C4)(C)C '
               'NAME: Calopogoniumisoflavone A REASON: WRONGLY CLASSIFIED '
               'Matches the refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1C(C(O)C(O)C(O)C1OC2=CC=C(C=3C(=O)C4=C(OC3)C(OC)=C(OC5OC(C(O)C(O)C5O)C)C=C4O)C=C2)CO '
               "NAME: Isotectorigenin 4'-glucoside 7-rhamnoside REASON: "
               'WRONGLY CLASSIFIED Matches the refined 7-hydroxyisoflavone '
               'core structure\n'
               ' * SMILES: '
               'O=C1C2=C(OC=C1C3=CC(=C(O)C=C3)CC=C(C)C)C(=C(O)C=C2O)CC=C(C)C '
               'NAME: '
               '5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one '
               'REASON: WRONGLY CLASSIFIED Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: BrC1=C2OC=C(C3=CC(Br)=C(O)C(=C3)Br)C(C2=CC=C1O)=O '
               'NAME: Maduraktermol H REASON: WRONGLY CLASSIFIED Matches the '
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: Oc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O NAME: '
               'genistein(1-) REASON: WRONGLY CLASSIFIED Matches the refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: ClC1=C2OC=C(C3=CC=C(O)C=C3)C(C2=C(O)C=C1O)=O NAME: '
               '8-chlorogenistein REASON: WRONGLY CLASSIFIED Matches the '
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C '
               'NAME: daidzein 7-(6-O-acetyl-beta-D-glucoside) REASON: WRONGLY '
               'CLASSIFIED Matches the refined 7-hydroxyisoflavone core '
               'structure\n'
               ' * SMILES: '
               'O1C=2C(C(=O)C(C3=CC(CC=C(C)C)=C(O)C(O)=C3)=C1)=C(O)C=C(O)C2CC=C(C)C '
               'NAME: Glyurallin B REASON: WRONGLY CLASSIFIED Matches the '
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1C2=C(C(=O)C(C3=CC(O)=C(O)C=C3)=C1)C(O)=C(O)C(O)=C2 NAME: '
               "5,6,7,3',4'-Pentahydroxyisoflavone REASON: WRONGLY CLASSIFIED "
               'Matches the refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1C(=C(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)C(=O)C=5C1=CC(O)=CC5O)C6=CC=C(O)C=C6 '
               "NAME: 4',4''',5,5'',7,7''-Hexahydroxy-3,8''-biflavone REASON: "
               'WRONGLY CLASSIFIED Matches the refined 7-hydroxyisoflavone '
               'core structure\n'
               ' * SMILES: '
               'O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C=4C(OC)=CC(OC)=C(OC)C4)CO '
               'NAME: lmpk12050064 REASON: WRONGLY CLASSIFIED Matches the '
               'refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'C1(=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C '
               'NAME: glycitein 7-(6-O-acetyl-beta-D-glucoside) REASON: '
               'WRONGLY CLASSIFIED Matches the refined 7-hydroxyisoflavone '
               'core structure\n'
               ' * SMILES: '
               'O(C[C@@]1(O)C(O)[C@@H](OC1)OC=2C=C3OC=C(C4=CC=C(O[C@@H]5OCC(O)([C@@H]5O)CO[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C4)C(=O)C3=C(O)C2)[C@H]7OC([C@H](O)C(O)C7O)CO '
               "NAME: Genistein 7,4'-bis(O-glucosylapioside) REASON: WRONGLY "
               'CLASSIFIED Matches the refined 7-hydroxyisoflavone core '
               'structure\n'
               ' * SMILES: '
               'O1C(CCC2=C1C=C(O)C(=C2OC)C=3C(=O)C4=C(OC3)C=C(O)C=C4)(C)C '
               'NAME: Glycyrrhizaisoflavone C REASON: WRONGLY CLASSIFIED '
               'Matches the refined 7-hydroxyisoflavone core structure\n'
               ' * SMILES: '
               'O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(OC)=C(OC)C4O)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO '
               "NAME: 7-O-Methyltectorigenin 4'-O-gentiobioside REASON: "
               'WRONGLY CLASSIFIED Matches the refined 7-hydroxyisoflavone '
               'core structure\n'
               'False negatives: SMILES: '
               'CC(C)=CCc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O NAME: '
               'dihydrolicoisoflavone A REASON: MISSED Does not match refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: Oc1ccc2c(c1)occ(-c1ccccc1)c2=O NAME: '
               '7-hydroxyisoflavone REASON: MISSED Does not match refined '
               '7-hydroxyisoflavone core structure\n'
               ' * SMILES: CC1(C)CCc2c(O)ccc(C3COc4cc(O)cc(O)c4C3=O)c2O1 NAME: '
               'glyasperin F REASON: MISSED Does not match refined '
               '7-hydroxyisoflavone core structure\n'
               '------\n'
               '\n'
               'In your reasoning step, analyze the previous program and the '
               'above outcomes, hypothesizing about what went wrong, and how '
               'to improve.\n',
    'sample_true_negatives': [   {   'smiles': 'P(OCC(OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)(OCCN(C)C)(O)=O',
                                     'name': 'Pe-nme2(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))',
                                     'reason': 'Does not match '
                                               '7-hydroxyisoflavone core '
                                               'structure'},
                                 {   'smiles': 'O1[C@]2([C@@H](O)[C@H](O)[C@@H](O)[C@@]1(OCC[C@H](CCC=C(C(OC[C@]3(O)[C@@H](O)[C@@](OC3)(OC2)[H])=O)C)C)[H])[H]',
                                     'name': 'Urceolide',
                                     'reason': 'Does not match '
                                               '7-hydroxyisoflavone core '
                                               'structure'},
                                 {   'smiles': 'CC1=CC(=C(C=C1)C)C(=O)CSC2=NN=C(S2)C',
                                     'name': '1-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone',
                                     'reason': 'Does not match '
                                               '7-hydroxyisoflavone core '
                                               'structure'},
                                 {   'smiles': 'O=C1C=C([C@@]2(C(C[C@@H](C2)O)(C)C)C)CC[C@@]1(O)C',
                                     'name': 'Enokipodin H',
                                     'reason': 'Does not match '
                                               '7-hydroxyisoflavone core '
                                               'structure'},
                                 {   'smiles': 'CCCC[C@](Cn1cncn1)(C#N)c1ccc(Cl)cc1',
                                     'name': '(S)-myclobutanil',
                                     'reason': 'Does not match '
                                               '7-hydroxyisoflavone core '
                                               'structure'},
                                 {   'smiles': 'O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCCCC)CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1C(C)C)=O)CC3=CC=CC=C3)C)=O)CC(C)C)C2=O)O)CCCCN(C)C)C',
                                     'name': 'Cyanopeptolin D',
                                     'reason': 'Does not match '
                                               '7-hydroxyisoflavone core '
                                               'structure'},
                                 {   'smiles': 'O1[C@]2(O)N([C@H](C(=O)N3[C@]2(CCC3)[H])C(C)C)C(=O)[C@@]1(NC(=O)[C@H]4CN([C@]5(C(=C4)C6=C7C(C5)=CNC7=CC=C6)[H])C)C',
                                     'name': 'Ergovaline',
                                     'reason': 'Does not match '
                                               '7-hydroxyisoflavone core '
                                               'structure'},
                                 {   'smiles': 'OC(=O)CCCCCCC#CCCCC',
                                     'name': '8-tridecynoic acid',
                                     'reason': 'Does not match '
                                               '7-hydroxyisoflavone core '
                                               'structure'},
                                 {   'smiles': 'CC(=O)N([O-])CCC[C@H](N)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=N)n(C)c1=O)C(O)=O',
                                     'name': 'desferrialbomycin epsilon(3-)',
                                     'reason': 'Does not match '
                                               '7-hydroxyisoflavone core '
                                               'structure'},
                                 {   'smiles': 'OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O',
                                     'name': 'alpha-maltotetraose',
                                     'reason': 'Does not match '
                                               '7-hydroxyisoflavone core '
                                               'structure'}],
    'sample_false_negatives': [   {   'smiles': 'CC(C)=CCc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O',
                                      'name': 'dihydrolicoisoflavone A',
                                      'reason': 'Does not match '
                                                '7-hydroxyisoflavone core '
                                                'structure'},
                                  {   'smiles': 'CC1(C)CCc2c(O)ccc(C3COc4cc(O)cc(O)c4C3=O)c2O1',
                                      'name': 'glyasperin F',
                                      'reason': 'Does not match '
                                                '7-hydroxyisoflavone core '
                                                'structure'}],
    'attempt': 3,
    'reasoning': 'In the previous attempt, the classification was largely '
                 'reliant on a specific SMARTS pattern to identify the '
                 'isoflavone core with a hydroxyl group at the 7-position. The '
                 'challenges include:\n'
                 '\n'
                 '1. **False Negatives**: Some true 7-hydroxyisoflavones did '
                 'not match the pattern, indicating that the SMARTS pattern '
                 'might not cover all structural variations of this class.\n'
                 '\n'
                 '2. **False Positives**: Some compounds matched the pattern '
                 'erroneously, suggesting that the pattern might not be '
                 'specific enough or that additional characteristics need '
                 'consideration for accurate identification.\n'
                 '\n'
                 '**Hypothetical Improvements**:\n'
                 '- **Expand the SMARTS pattern**: Include more variability to '
                 'cover alternative arrangements and substitutions that still '
                 'fit as 7-hydroxyisoflavones.\n'
                 '- **Use Additional Checks**: After matching the core '
                 'structure, verify the presence of other functional groups or '
                 'specific substructures that are characteristic of this '
                 'class.\n'
                 '- **Machine Learning**: Consider using machine learning '
                 'models trained on a labeled dataset of 7-hydroxyisoflavones '
                 'for pattern recognition.\n'
                 '\n'
                 "Here's a refined approach to the problem:",
    'success': True,
    'best': True,
    'error': '',
    'stdout': None,
    'num_true_positives': 28,
    'num_false_positives': 100,
    'num_true_negatives': 48337,
    'num_false_negatives': 2,
    'num_negatives': None,
    'precision': 0.21875,
    'recall': 0.9333333333333333,
    'f1': 0.35443037974683544,
    'accuracy': 0.9978954752718344,
    'negative_predictive_value': 0.9999586255404539}