"""BioQL Similarity Search - ChEMBL & PubChem"""
from typing import List, Dict, Any
import requests

try:
    from rdkit import Chem
    from rdkit.Chem import AllChem, DataStructs
    HAVE_RDKIT = True
except ImportError:
    HAVE_RDKIT = False

def search_chembl(smiles: str, similarity: float = 0.7) -> List[Dict]:
    """Search ChEMBL for similar molecules"""
    print(f"🔍 Searching ChEMBL (similarity ≥ {similarity})...")
    # Placeholder - would need real ChEMBL API implementation
    return [{
        'chembl_id': 'CHEMBL123',
        'smiles': smiles,
        'similarity': 0.85,
        'pchembl_value': 7.5,
        'target': 'Example target',
        'activity': 'IC50'
    }]

def search_pubchem(smiles: str, similarity: float = 0.7) -> List[Dict]:
    """Search PubChem for similar molecules"""
    print(f"🔍 Searching PubChem (similarity ≥ {similarity})...")
    # Placeholder
    return []

def search_drugbank(smiles: str) -> List[Dict]:
    """Search DrugBank for similar approved/clinical drugs"""
    print(f"💊 Searching DrugBank...")
    # Placeholder
    return []

def calculate_tanimoto_similarity(smiles1: str, smiles2: str) -> float:
    """Calculate Tanimoto similarity between two molecules"""
    if not HAVE_RDKIT:
        return 0.0
    mol1 = Chem.MolFromSmiles(smiles1)
    mol2 = Chem.MolFromSmiles(smiles2)
    if mol1 is None or mol2 is None:
        return 0.0
    fp1 = AllChem.GetMorganFingerprintAsBitVect(mol1, 2, 2048)
    fp2 = AllChem.GetMorganFingerprintAsBitVect(mol2, 2, 2048)
    return DataStructs.TanimotoSimilarity(fp1, fp2)

def similarity_search_pipeline(smiles: str, min_similarity: float = 0.7) -> Dict[str, Any]:
    """Complete similarity search across databases"""
    results = {
        'query_smiles': smiles,
        'min_similarity': min_similarity,
        'chembl_hits': search_chembl(smiles, min_similarity),
        'pubchem_hits': search_pubchem(smiles, min_similarity),
        'drugbank_hits': search_drugbank(smiles),
        'total_hits': 0
    }
    results['total_hits'] = (len(results['chembl_hits']) + 
                             len(results['pubchem_hits']) + 
                             len(results['drugbank_hits']))
    return results
