"""
Classifies: CHEBI:23763 pyrroline
"""
from rdkit import Chem

def is_pyrroline(smiles: str):
    """
    Determines if a molecule is a pyrroline based on its SMILES string.
    A pyrroline is an organic heteromonocyclic compound with a structure based on a dihydropyrrole 
    (a five-membered ring containing one nitrogen and at least one double bond).

    Args:
        smiles (str): SMILES string of the molecule

    Returns:
        bool: True if molecule is a pyrroline, False otherwise
        str: Reason for classification
    """
    
    # Parse SMILES
    mol = Chem.MolFromSmiles(smiles)
    if mol is None:
        return False, "Invalid SMILES string"

    # Define more comprehensive pyrroline pattern: five-membered ring with one nitrogen
    pyrroline_patterns = [
        "C1=CCNC1",  # 1-Pyrroline
        "C1=CNCC1",  # Alternate positions of double bond
        "C1CC=NC1",  # 2-Pyrroline
        "C1C=CCN1",  # 3-Pyrroline
        "C1CCNC1",   # Dihydropyrrole (both double bonds saturated)
        "C1=CN=CC1", # Pyrrolone variations
        "C1N=CCC1",  # Another pyrroline pattern
    ]

    # Check for any pyrroline substructure match
    for pattern in pyrroline_patterns:
        pyrroline_mol = Chem.MolFromSmarts(pattern) # convert SMARTS pattern to molecule
        if pyrroline_mol and mol.HasSubstructMatch(pyrroline_mol):
            return True, f"Contains pyrroline-like structure: match for pattern {pattern}"

    return False, "No pyrroline-like structure detected"


__metadata__ = {   'chemical_class': {   'id': 'CHEBI:23763',
                          'name': 'pyrroline',
                          'definition': 'Any organic heteromonocyclic compound '
                                        'with a structure based on a '
                                        'dihydropyrrole.',
                          'parents': ['CHEBI:25693', 'CHEBI:38101'],
                          'xrefs': ['Wikipedia:Pyrroline'],
                          'all_positive_examples': []},
    'config': None,
    'message': '\n'
               'Attempt failed: F1 score of 0.5986394557823129 is too low.\n'
               'Outcomes:\n'
               '------\n'
               '\n'
               'True positives: SMILES: CC(=O)C1=NCCC1 NAME: '
               '2-acetyl-1-pyrroline REASON: CORRECT Contains pyrroline-like '
               'structure: match for pattern C1CC=NC1\n'
               ' * SMILES: '
               'C1=CC=C(C=C1)C2=CC(=CC3=CC=C(C=C3)Br)C(=O)N2C4=CC=CC=C4O NAME: '
               '3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenyl-2-pyrrolone '
               'REASON: CORRECT Contains pyrroline-like structure: match for '
               'pattern C1=CNCC1\n'
               ' * SMILES: CC1(C(=O)C(=C(N1C2=CC=CC=C2)N)C3=NC4=CC=CC=C4N3)C '
               'NAME: '
               '5-amino-4-(1H-benzimidazol-2-yl)-2,2-dimethyl-1-phenyl-3-pyrrolone '
               'REASON: CORRECT Contains pyrroline-like structure: match for '
               'pattern C1=CNCC1\n'
               ' * SMILES: ClC1=C(C=CC(=C1)C(C(O)=O)C)N2CC=CC2 NAME: pirprofen '
               'REASON: CORRECT Contains pyrroline-like structure: match for '
               'pattern C1=CCNC1\n'
               ' * SMILES: OC(=O)C1=NCCC1 NAME: 1-pyrroline-2-carboxylic acid '
               'REASON: CORRECT Contains pyrroline-like structure: match for '
               'pattern C1CC=NC1\n'
               ' * SMILES: CC1(C)C(CC2=CC=C(O)C=C2)NC(O)=C1O NAME: '
               'premycofactocinol REASON: CORRECT Contains pyrroline-like '
               'structure: match for pattern C1=CNCC1\n'
               ' * SMILES: N1=C(C[C@@H](C1)O)C(O)=O NAME: '
               '(S)-4-hydroxy-1-pyrroline-2-carboxylic acid REASON: CORRECT '
               'Contains pyrroline-like structure: match for pattern C1CC=NC1\n'
               ' * SMILES: '
               'CCCCCC[C@H](CCCCC[C@@H](O)C(N)=O)OC(=O)[C@@H]1CC=CN1C(=O)C1=CC=CC=C1O '
               'NAME: promysalin REASON: CORRECT Contains pyrroline-like '
               'structure: match for pattern C1=CNCC1\n'
               ' * SMILES: C1=CC=C(C=C1)C2C(=O)C(=C3N2C4=CC=CC=C4C(=O)N3)C#N '
               'NAME: '
               '2,5-dioxo-1-phenyl-1,4-dihydropyrrolo[1,2-a]quinazoline-3-carbonitrile '
               'REASON: CORRECT Contains pyrroline-like structure: match for '
               'pattern C1=CNCC1\n'
               ' * SMILES: O(C1(NC(=O)C(=C1C=C)C)/C=C/2\\NC(=O)C(=C2C)CC)C '
               'NAME: (+/-)-Rollipyrrole REASON: CORRECT Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: ClCCC=1C(=O)N\\C(\\C1C)=C/[C@@H]2C=CCCC2 NAME: '
               '(5Z)-3-(2-chloroethyl)-5-[[(1S)-cyclohex-2-en-1-yl]methylidene]-4-methylpyrrol-2-one '
               'REASON: CORRECT Contains pyrroline-like structure: match for '
               'pattern C1=CCNC1\n'
               ' * SMILES: O=C1N/C(/C(=C1C)C=C)=C\\C(=O)N NAME: BOX A REASON: '
               'CORRECT Contains pyrroline-like structure: match for pattern '
               'C1=CCNC1\n'
               ' * SMILES: C1=[N+](CCC1)CCCC=O NAME: N-(4-oxobutylpyrrolinium) '
               'ion REASON: CORRECT Contains pyrroline-like structure: match '
               'for pattern C1CC=NC1\n'
               ' * SMILES: Clc1ccc(COc2ccc(cc2)N2C(=O)C3=C(CCCC3)C2=O)cc1 '
               'NAME: MK-129 REASON: CORRECT Contains pyrroline-like '
               'structure: match for pattern C1=CCNC1\n'
               ' * SMILES: O=C(O)[C@H]1NC=C(C1)C2=C(N)C=CC=C2 NAME: Banegasine '
               'REASON: CORRECT Contains pyrroline-like structure: match for '
               'pattern C1=CNCC1\n'
               ' * SMILES: O=C(C1=NCCC1)CC NAME: '
               '3,4-Dihydro-5-propanoyl-2H-pyrrole REASON: CORRECT Contains '
               'pyrroline-like structure: match for pattern C1CC=NC1\n'
               ' * SMILES: '
               'CC1=CC=C(C=C1)N2C(=C(C(=O)C2=CC3=CC=C(C=C3)O)C(=O)OC)C NAME: '
               '5-[(4-hydroxyphenyl)methylidene]-2-methyl-1-(4-methylphenyl)-4-oxo-3-pyrrolecarboxylic '
               'acid methyl ester REASON: CORRECT Contains pyrroline-like '
               'structure: match for pattern C1=CNCC1\n'
               ' * SMILES: C1CC(=NC1)NC2=NN=C(O2)C3=CC=CO3 NAME: '
               'N-(3,4-dihydro-2H-pyrrol-5-yl)-5-(2-furanyl)-1,3,4-oxadiazol-2-amine '
               'REASON: CORRECT Contains pyrroline-like structure: match for '
               'pattern C1CC=NC1\n'
               ' * SMILES: O=C1NC(=C(C)C)C(=C1C(=O)/C=C/C[C@H](O)C)O NAME: '
               'Cladosporiumin O REASON: CORRECT Contains pyrroline-like '
               'structure: match for pattern C1=CCNC1\n'
               ' * SMILES: C1CN=C(C1)C1=CN=CC=C1 NAME: myosmine REASON: '
               'CORRECT Contains pyrroline-like structure: match for pattern '
               'C1CC=NC1\n'
               ' * SMILES: OC=1C(N(C(=O)C1C(=O)CCCCCCCCCCC)C)C NAME: Melophlin '
               'M REASON: CORRECT Contains pyrroline-like structure: match for '
               'pattern C1=CCNC1\n'
               ' * SMILES: O=C1N(/C(=C\\C)/C(=C1C(=O)[C@H](CCC/C=C/C)C)O)C '
               'NAME: Penicillenol D1 REASON: CORRECT Contains pyrroline-like '
               'structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               'CCOC(=O)C1=CC=C(C=C1)N2CC(=O)C(=C2N)C3=NC(=O)C4=CC=CC=C4N3 '
               'NAME: '
               '4-[5-amino-3-oxo-4-(4-oxo-1H-quinazolin-2-yl)-2H-pyrrol-1-yl]benzoic '
               'acid ethyl ester REASON: CORRECT Contains pyrroline-like '
               'structure: match for pattern C1=CNCC1\n'
               ' * SMILES: CCCCCCCCN1C(=O)C(=C(C1(C)O)C)C(=O)C NAME: '
               '3-acetyl-5-hydroxy-4,5-dimethyl-1-octyl-2-pyrrolone REASON: '
               'CORRECT Contains pyrroline-like structure: match for pattern '
               'C1=CCNC1\n'
               ' * SMILES: OC1CN=C(C1)C(O)=O NAME: '
               '4-hydroxy-1-pyrroline-2-carboxylic acid REASON: CORRECT '
               'Contains pyrroline-like structure: match for pattern C1CC=NC1\n'
               'False positives: SMILES: '
               'C1CC(=NC1)NNC(=O)CNC2=CC3=CC=CC=C3C=C2 NAME: '
               "N'-(3,4-dihydro-2H-pyrrol-5-yl)-2-(2-naphthalenylamino)acetohydrazide "
               'REASON: WRONGLY CLASSIFIED Contains pyrroline-like structure: '
               'match for pattern C1CC=NC1\n'
               ' * SMILES: CC1(C2C(=NC1=O)C3=CC=CC=C3C(=O)C2=O)C NAME: '
               '3,3-dimethyl-3aH-benzo[g]indole-2,4,5-trione REASON: WRONGLY '
               'CLASSIFIED Contains pyrroline-like structure: match for '
               'pattern C1CC=NC1\n'
               ' * SMILES: '
               'CC[C@@]12CCCN3C(C=C(C4=CC=CC=C4NC(CC1)=O)[C@@]23O)=O NAME: '
               'Leuconolam REASON: WRONGLY CLASSIFIED Contains pyrroline-like '
               'structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               'C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\\C)C(=C2C)C=C '
               'NAME: bacteriochlorophyllide g REASON: WRONGLY CLASSIFIED '
               'Contains pyrroline-like structure: match for pattern C1CC=NC1\n'
               ' * SMILES: '
               'O=C1N/C(=C\\C)/C(=C1C(C=2C(=O)N\\C(\\C2O)=C/C)[C@@H](O)CO)O '
               'NAME: Dietziamide B REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               'C\\C=C1\\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC1=O)[C@@]23O '
               'NAME: Hydroxysenkirkine REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               'CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31 '
               'NAME: chlorophyll a REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1CC=NC1\n'
               ' * SMILES: '
               '[H][C@@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(O)=O)[C@@H]8CCC(O)=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O '
               'NAME: cob(II)yrinic acid c monoamide REASON: WRONGLY '
               'CLASSIFIED Contains pyrroline-like structure: match for '
               'pattern C1CC=NC1\n'
               ' * SMILES: '
               'Cl/C=C(/CCC(C(O)C(C(=O)N1C(=O)C=C(C1CC(C)C)OC)C)C)\\CCCN(C(=O)CC)C '
               'NAME: Smenamide E REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               '[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O '
               'NAME: 5-hydroxybenzimidazolylcob(I)amide(1-) REASON: WRONGLY '
               'CLASSIFIED Contains pyrroline-like structure: match for '
               'pattern C1CC=NC1\n'
               ' * SMILES: '
               'O=C1N(C(=O)[C@@H]2N(C(=O)[C@@H](NC(=O)[C@@H](OC(=O)[C@@H](N(C)C)CC(C)C)[C@H](CC)C)C(C)C)CCC2)[C@H](C(C)C)C(=C1)OC '
               'NAME: Mirabimide B REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               'C(\\C=1C(=C(\\C(\\N1)=C\\C=2NC(=C(C2CCC(O)=O)C)/C=C/3\\NC([C@@H](\\C3=C/C)C)=O)CCC(=O)O)C)=C/4\\NC(C(=C4C)C=C)=O '
               'NAME: (3E)-phytochromobilin REASON: WRONGLY CLASSIFIED '
               'Contains pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               'C1=C[C@@]2([C@@]([C@@]3([C@]1([C@@]4([C@](C3)([H])C=CC(C=5C(=O)N[C@@](CCCNC(C=CC4)=O)(C5O)[H])=O)[H])[H])[H])(C[C@H]([C@H]2CC)C)[H])[H] '
               'NAME: ikarugamycin REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               '[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O '
               'NAME: precorrin-8X REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1CC=NC1\n'
               ' * SMILES: OC1CN=C(C1)C([O-])=O NAME: '
               '4-hydroxy-1-pyrroline-2-carboxylate REASON: WRONGLY CLASSIFIED '
               'Contains pyrroline-like structure: match for pattern C1CC=NC1\n'
               ' * SMILES: '
               '[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC([O-])=O)C(C3C)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C '
               'NAME: cobalt-precorrin-7(7-) REASON: WRONGLY CLASSIFIED '
               'Contains pyrroline-like structure: match for pattern C1CC=NC1\n'
               ' * SMILES: '
               'CC(C)C(O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)\\C=C(C)\\C=C\\C=C\\C=C\\C=C\\C(=O)C1=C(O)C(CCC(O)=O)N(C)C1=O '
               'NAME: Lipomycin REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               'O=C1NC(=C)C2=C1C3=C([C@](/C(=C/C=C/C=C/C([C@H](O)CC)C)/C)(C)[C@@H]2C(=O)O)CC[C@H]([C@@H]3C)O '
               'NAME: Pyxipyrrolone B REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: O=C1NC2=C3C(C(C(C)C)=CC3=O)=CC[C@]4(C2=C1CCC4)C '
               'NAME: Pyromyxone B REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               'Cl/C=C(\\CN(C(=O)CC/C=C/C[C@@H](OC)CCCCCCC)C)/C/C(/OC)=C\\C(=O)N1C(=O)C=C(C1)OC '
               'NAME: Isomalyngamide A REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               'C[C@H](O)[C@H]1[C@H]2CC(S\\C=C\\NC(C)=O)=C(N2C1=O)C(O)=O NAME: '
               'Epithienamycin B REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CNCC1\n'
               ' * SMILES: NCCC[N+]1=CCCC1 NAME: 1-(3-aminopropyl)pyrrolinium '
               'REASON: WRONGLY CLASSIFIED Contains pyrroline-like structure: '
               'match for pattern C1CC=NC1\n'
               ' * SMILES: '
               'O=C1NC(OC)(C)C=C1C(=O)[C@@H]2[C@@H](C(=C[C@H]3[C@@H]2[C@H](C[C@H](C3)C)C)C)/C(=C/C)/C '
               'NAME: Ascosalipyrrolidinone B REASON: WRONGLY CLASSIFIED '
               'Contains pyrroline-like structure: match for pattern C1=CCNC1\n'
               ' * SMILES: '
               'CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@H]5[C@]6([C@@]([C@@H](C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] '
               'NAME: cobalt(3+) '
               '[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] '
               '[(2R)-1-[3-[(1S,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] '
               'hydrogen phosphate cyanide REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1CC=NC1\n'
               ' * SMILES: '
               'O=C1NC(=O)C(=C1O)C(=O)[C@]2([C@H]3[C@H](C=C([C@H]2CCC)C)C[C@H](C)CC3)C '
               'NAME: Oxasetin REASON: WRONGLY CLASSIFIED Contains '
               'pyrroline-like structure: match for pattern C1=CCNC1\n'
               'False negatives: SMILES: '
               'O=C/1N[C@@H]([C@H](O)C)C(\\C1=C(\\O)/[C@@]2([C@@H](C(=C[C@H]3[C@H]2CC[C@](C3)(O)C)C)/C=C/C)C)=O '
               'NAME: Neopestalotin C REASON: MISSED No pyrroline-like '
               'structure detected\n'
               ' * SMILES: O=C/1N[C@H](C(C)C)C(\\C1=C(\\O)/C=C/CC(O)C)=O NAME: '
               'Cladosporiumin N REASON: MISSED No pyrroline-like structure '
               'detected\n'
               ' * SMILES: O=C/1N[C@@H](C(C)C)C(\\C1=C(\\O)/C=C/CC(O)C)=O '
               'NAME: Cladosporiumin G REASON: MISSED No pyrroline-like '
               'structure detected\n'
               ' * SMILES: '
               'O=C1NCCC[C@@H]2NC(=O)C(C2=O)=C(O)C=C[C@@H]3[C@@H](CC=C1)[C@H]4[C@@H]([C@H]5[C@@H](C(CC)=C[C@H]5C4)CO)CC3 '
               'NAME: Pactamide D REASON: MISSED No pyrroline-like structure '
               'detected\n'
               ' * SMILES: '
               'OC1=C2[N+](=CC=C1)[C@@H](/C=C(/C=C/C3CC3)\\C)[C@@H]([C@]2(O)C)O '
               'NAME: Cyclizidine F REASON: MISSED No pyrroline-like structure '
               'detected\n'
               ' * SMILES: '
               'O=C1NCC(C1=C(O)C2(C3C(C=C(C2CCC(C(O)C(=CCC(O)C=CC(C(O)C=CCC(O)C=CCC(O)CC4N(C(=N)N)CCC4)C)C)C)C)C(O)C(O)CC3)C)=O '
               'NAME: TPU-0037A REASON: MISSED No pyrroline-like structure '
               'detected\n'
               ' * SMILES: '
               'O=C1NCC(C1=C(O)[C@@]2([C@H]3[C@@H](C=C([C@H]2CCC(C(O)/C(=C/CC(O)/C=C/C(C(O)/C=C/CC(O)/C(=C/CC(O)CC4N(C(=N)N)CCC4)/C)C)/C)C)C)[C@H](O)[C@H](O)CC3)C)=O '
               'NAME: Lydicamycin REASON: MISSED No pyrroline-like structure '
               'detected\n'
               ' * SMILES: O=C1N[C@](C(=O)N)(CC(C)C)[C@](C1)(O)C NAME: '
               'Monascustin REASON: MISSED No pyrroline-like structure '
               'detected\n'
               ' * SMILES: S1SC2C(N(C(=O)C)C)C(=O)NC2=C1 NAME: VD 844 REASON: '
               'MISSED No pyrroline-like structure detected\n'
               ' * SMILES: N1C(CN=C1C)C NAME: '
               'xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole REASON: MISSED No '
               'pyrroline-like structure detected\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': 'C[C@@H]1OC(=O)C=C1',
                                     'name': '(S)-5-methylfuran-2(5H)-one',
                                     'reason': 'No pyrroline-like structure '
                                               'detected'},
                                 {   'smiles': 'Cc1cccc(c1)C(O)=O',
                                     'name': 'm-toluic acid',
                                     'reason': 'No pyrroline-like structure '
                                               'detected'},
                                 {   'smiles': 'CN(C)CC(=O)NC[C@@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N',
                                     'name': 'N-[[(2S,3S,4R)-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-(dimethylamino)acetamide',
                                     'reason': 'No pyrroline-like structure '
                                               'detected'},
                                 {   'smiles': 'C[C@@H]1O[C@@H](OCCCCCCCCCC(=O)CC(O)=O)[C@H](O)C[C@H]1O',
                                     'name': 'bkos#20',
                                     'reason': 'No pyrroline-like structure '
                                               'detected'},
                                 {   'smiles': 'C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O',
                                     'name': 'PG(18:1(11Z)/18:1(11Z))',
                                     'reason': 'No pyrroline-like structure '
                                               'detected'},
                                 {   'smiles': 'CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C(=CO3)C4=CC5=C(C=C4OC)OCO5)C',
                                     'name': '6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-4-pyrano[2,3-h][1]benzopyranone',
                                     'reason': 'No pyrroline-like structure '
                                               'detected'},
                                 {   'smiles': 'O[C@@H]([C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(O)=O)C',
                                     'name': 'Glu-Thr-Gly',
                                     'reason': 'No pyrroline-like structure '
                                               'detected'},
                                 {   'smiles': 'O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]3OC[C@H]4O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]5CO)O)[C@@H](O)[C@@H](O)[C@@H]4O)CO)[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)CO',
                                     'name': '(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6S)-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic '
                                             'acid',
                                     'reason': 'No pyrroline-like structure '
                                               'detected'},
                                 {   'smiles': 'COCCOC(C)C(O)=O',
                                     'name': '2-(2-methoxyethoxy)propanoic '
                                             'acid',
                                     'reason': 'No pyrroline-like structure '
                                               'detected'},
                                 {   'smiles': 'O1[C@H]([C@H](NC(=O)C)[C@@H](O)C[C@]1(O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)C(O)=O)[C@H](O)[C@H](O[C@]4(O[C@H]([C@H](NC(=O)C)[C@@H](O)C4)[C@H](OC(=O)C)[C@H](O)CO)C(O)=O)CO',
                                     'name': '(2S,4S,5R,6R)-5-Acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic '
                                             'acid',
                                     'reason': 'No pyrroline-like structure '
                                               'detected'}],
    'sample_false_negatives': [   {   'smiles': 'OC1=C2[N+](=CC=C1)[C@@H](/C=C(/C=C/C3CC3)\\C)[C@@H]([C@]2(O)C)O',
                                      'name': 'Cyclizidine F',
                                      'reason': 'No pyrroline-like structure '
                                                'detected'},
                                  {   'smiles': 'N1C(CN=C1C)C',
                                      'name': 'xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole',
                                      'reason': 'No pyrroline-like structure '
                                                'detected'}],
    'attempt': 2,
    'reasoning': 'In the previous program, the approach was to identify '
                 'pyrroline structures by searching for specific substructures '
                 'based on predefined SMARTS patterns representing possible '
                 'tautomeric forms of pyrroline, a heteromonocyclic compound '
                 'with a ring containing nitrogen and at least one double '
                 'bond.\n'
                 '\n'
                 '### Analysis of Outcomes\n'
                 '**True Positives**: The program correctly identified several '
                 'structures as pyrroline, but many were missed (false '
                 'negatives).\n'
                 '\n'
                 '**False Positives**: There were some molecules identified as '
                 "having a pyrroline-like pattern that weren't true pyrrolines "
                 'based on a more thorough chemical context.\n'
                 '\n'
                 '**False Negatives**: One significant aspect was that some '
                 'valid pyrroline-like structures were missed due to either an '
                 "incorrect SMARTS pattern or the molecule's context "
                 'overshadowing the actual pyrroline-like feature.\n'
                 '\n'
                 '### Hypothesis on the Failures\n'
                 '1. **Pattern Coverage**: The existing patterns may not have '
                 'covered all possible variations or tautomeric forms of '
                 'pyrroline derivatives.\n'
                 '2. **Overlap with Other Compounds**: Some fragments were '
                 'potentially mischaracterized due to overlap with other '
                 'cyclic structures.\n'
                 '3. **Specificity**: Adjusting patterns to minimize overlap '
                 'with non-target structures may be key.\n'
                 '4. **Ring Variants**: Including variations where other atoms '
                 'or functional groups are present, potentially altering the '
                 'ring perception.\n'
                 '\n'
                 '### Improvements\n'
                 '1. **Expand Patterns**: Consider extending more specific '
                 'pyrroline designs, including partially saturated or '
                 'tautomeric structures, to improve capturing of diverse '
                 'pyrroline forms.\n'
                 '2. **Functional Group Variations**: Augment patterns to '
                 'include different branching and substituent configurations '
                 'attached to the pyrroline ring.\n'
                 '3. **Environment Context**: Leverage RDKit to ascertain the '
                 'chemical context around matching substructures for '
                 'disambiguation.\n'
                 '\n'
                 'Here is a refined version of the function that attempts to '
                 'capture a wider array of pyrroline structures:',
    'success': True,
    'best': True,
    'error': '',
    'stdout': None,
    'num_true_positives': 104,
    'num_false_positives': 100,
    'num_true_negatives': 1762,
    'num_false_negatives': 2,
    'num_negatives': None,
    'precision': 0.5098039215686274,
    'recall': 0.9811320754716981,
    'f1': 0.6709677419354838,
    'accuracy': 0.948170731707317,
    'negative_predictive_value': 0.9988662131519275}