app.py

import pickle
import requests
from huggingface_hub import hf_hub_download
from transformers import AutoTokenizer, AutoModelForSequenceClassification
import torch
import gradio as gr
import pandas as pd
import re
from sklearn.utils.class_weight import compute_class_weight
import numpy as np

# ✅ Device setup
device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
print(f"Using device: {device}")

# Download label encoder from Hugging Face Hub
label_encoder_path = hf_hub_download(repo_id="Fredaaaaaa/hybrid_model", filename="label_encoder.pkl")
with open(label_encoder_path, 'rb') as f:
    label_encoder = pickle.load(f)

# Load model and tokenizer
model_name = "Fredaaaaaa/hybrid_model"
tokenizer = AutoTokenizer.from_pretrained(model_name)
model = AutoModelForSequenceClassification.from_pretrained(model_name)
model.to(device)  # Move model to appropriate device
model.eval()

# Download the dataset from Hugging Face Hub
dataset_path = hf_hub_download(repo_id="Fredaaaaaa/hybrid_model", filename="labeled_severity.csv")

# Load the dataset with appropriate encoding
df = pd.read_csv(dataset_path, encoding='ISO-8859-1')
print(f"Dataset loaded successfully! Shape: {df.shape}")

# Check the columns and display first few rows for debugging
print(df.columns)
print(df.head())

# Get unique severity classes from the dataset
unique_classes = df['severity'].unique()
print(f"Unique severity classes in dataset: {unique_classes}")

# Calculate class weights to handle imbalanced classes
class_weights = compute_class_weight('balanced', classes=np.unique(unique_classes), y=df['severity'])
class_weights = torch.tensor(class_weights, dtype=torch.float).to(device)
loss_fn = torch.nn.CrossEntropyLoss(weight=class_weights)

# Extract unique drug names from the dataset to create a list of known drugs
all_drugs = set()
for col in ['Drug1', 'Drug 1', 'drug1', 'drug_1', 'Drug 1_normalized']:
    if col in df.columns:
        all_drugs.update(df[col].astype(str).str.lower().str.strip().tolist())
for col in ['Drug2', 'Drug 2', 'drug2', 'drug_2', 'Drug 2_normalized']:
    if col in df.columns:
        all_drugs.update(df[col].astype(str).str.lower().str.strip().tolist())

# Remove any empty strings or NaN values
all_drugs = {drug for drug in all_drugs if drug and drug != 'nan'}
print(f"Loaded {len(all_drugs)} unique drug names from dataset")

# Function to properly clean drug names
def clean_drug_name(drug_name):
    if not drug_name:
        return ""
    return re.sub(r'\s+', ' ', drug_name.strip().lower())

# Function to validate if input is a legitimate drug name
def validate_drug_input(drug_name):
    drug_name = clean_drug_name(drug_name)
    
    if not drug_name or len(drug_name) <= 1:
        return False, "Drug name is too short"
    
    if len(drug_name) == 1 or drug_name.isdigit():
        return False, "Not a valid drug name"
    
    if not re.match(r'^[a-zA-Z0-9\s\-\+]+$', drug_name):
        return False, "Drug name contains invalid characters"
    
    if drug_name in all_drugs:
        return True, "Drug found in dataset"
    
    for known_drug in all_drugs:
        if drug_name in known_drug or known_drug in drug_name:
            return True, f"Drug found in dataset (matched with '{known_drug}')"
    
    return None, "Drug not in dataset, needs API validation"

def validate_drug_via_api(drug_name):
    """Validate a drug name using PubChem API"""
    try:
        drug_name = clean_drug_name(drug_name)
        search_url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/{drug_name}/cids/JSON"
        response = requests.get(search_url, timeout=10)
        
        if response.status_code == 200:
            data = response.json()
            if 'IdentifierList' in data and 'CID' in data['IdentifierList']:
                return True, f"Drug validated via PubChem API (CID: {data['IdentifierList']['CID'][0]})"
            else:
                return False, "Drug not found in PubChem database"
        else:
            fallback_url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/{requests.utils.quote(drug_name)}/cids/JSON"
            fallback_response = requests.get(fallback_url, timeout=10)
            
            if fallback_response.status_code == 200:
                data = fallback_response.json()
                if 'IdentifierList' in data and 'CID' in data['IdentifierList']:
                    return True, f"Drug validated via PubChem API (CID: {data['IdentifierList']['CID'][0]})"
            
            return False, f"Invalid drug name: API returned status {response.status_code}"
    
    except Exception as e:
        print(f"Error validating drug via API: {e}")
        return True, "API validation failed, assuming valid drug"

def get_drug_features_from_api(drug_name):
    """Get drug features from PubChem API"""
    try:
        drug_name = clean_drug_name(drug_name)
        search_url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/{drug_name}/cids/JSON"
        response = requests.get(search_url, timeout=10)
        
        if response.status_code != 200:
            search_url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/{requests.utils.quote(drug_name)}/cids/JSON"
            response = requests.get(search_url, timeout=10)
            
            if response.status_code != 200:
                print(f"Drug {drug_name} not found in PubChem")
                return None
        
        data = response.json()
        if 'IdentifierList' not in data or 'CID' not in data['IdentifierList']:
            print(f"No CID found for drug {drug_name}")
            return None
            
        cid = data['IdentifierList']['CID'][0]
        
        smiles_url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/{cid}/property/CanonicalSMILES/JSON"
        smiles_response = requests.get(smiles_url, timeout=10)
        
        # Initialize features dictionary
        features = {
            'SMILES': 'No data',
            'pharmacodynamics': 'No data',
            'toxicity': 'No data',
            'mechanism': 'No data',
            'metabolism': 'No data',
            'route-of-elimination': 'No data',
            'half-life': 'No data'
        }
        
        if smiles_response.status_code == 200:
            smiles_data = smiles_response.json()
            if 'PropertyTable' in smiles_data and 'Properties' in smiles_data['PropertyTable']:
                properties = smiles_data['PropertyTable']['Properties']
                if properties and 'CanonicalSMILES' in properties[0]:
                    features['SMILES'] = properties[0]['CanonicalSMILES']
        
        info_url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/compound/{cid}/JSON"
        info_response = requests.get(info_url, timeout=15)
        
        if info_response.status_code == 200:
            info_data = info_response.json()
            if 'Record' in info_data and 'Section' in info_data['Record']:
                for section in info_data['Record']['Section']:
                    if 'TOCHeading' in section:
                        if section['TOCHeading'] == 'Pharmacology':
                            if 'Section' in section:
                                for subsection in section['Section']:
                                    if 'TOCHeading' in subsection:
                                        if subsection['TOCHeading'] == 'Mechanism of Action':
                                            if 'Information' in subsection:
                                                for info in subsection['Information']:
                                                    if 'Value' in info and 'StringWithMarkup' in info['Value']:
                                                        for text in info['Value']['StringWithMarkup']:
                                                            if 'String' in text:
                                                                features['pharmacodynamics'] = text['String'][:500]
                                                                break
                        
                        if section['TOCHeading'] == 'Toxicity':
                            if 'Information' in section:
                                for info in section['Information']:
                                    if 'Value' in info and 'StringWithMarkup' in info['Value']:
                                        for text in info['Value']['StringWithMarkup']:
                                            if 'String' in text:
                                                features['toxicity'] = text['String'][:500]
                                                break

                        if section['TOCHeading'] == 'mechanism':
                            if 'Information' in section:
                                for info in section['Information']:
                                    if 'Value' in info and 'StringWithMarkup' in info['Value']:
                                        for text in info['Value']['StringWithMarkup']:
                                            if 'String' in text:
                                                features['mechanism'] = text['String'][:500]
                                                break

                        if section['TOCHeading'] == 'metabolism':
                            if 'Information' in section:
                                for info in section['Information']:
                                    if 'Value' in info and 'StringWithMarkup' in info['Value']:
                                        for text in info['Value']['StringWithMarkup']:
                                            if 'String' in text:
                                                features['metabolism'] = text['String'][:500]
                                                break

                        if section['TOCHeading'] == 'route-of-elimination':
                            if 'Information' in section:
                                for info in section['Information']:
                                    if 'Value' in info and 'StringWithMarkup' in info['Value']:
                                        for text in info['Value']['StringWithMarkup']:
                                            if 'String' in text:
                                                features['route-of-elimination'] = text['String'][:500]
                                                break

                        if section['TOCHeading'] == 'half-life':
                            if 'Information' in section:
                                for info in section['Information']:
                                    if 'Value' in info and 'StringWithMarkup' in info['Value']:
                                        for text in info['Value']['StringWithMarkup']:
                                            if 'String' in text:
                                                features['half-life'] = text['String'][:500]
                                                break
        
        return features
        
    except Exception as e:
        print(f"Error getting drug features from API: {e}")
        return None

# Function to check if drugs are in the dataset
def get_drug_features_from_dataset(drug1, drug2, df):
    if df.empty:
        print("Dataset is empty, cannot search for drugs")
        return None
        
    drug1 = clean_drug_name(drug1)
    drug2 = clean_drug_name(drug2)
    
    print(f"Checking for drugs in dataset: '{drug1}', '{drug2}'")
    
    try:
        if 'Drug 1_normalized' in df.columns and 'Drug 2_normalized' in df.columns:
            drug_data = df[
                (df['Drug 1_normalized'].str.lower().str.strip() == drug1) & 
                (df['Drug 2_normalized'].str.lower().str.strip() == drug2)
            ]
            reversed_drug_data = df[
                (df['Drug 1_normalized'].str.lower().str.strip() == drug2) & 
                (df['Drug 2_normalized'].str.lower().str.strip() == drug1)
            ]
            drug_data = pd.concat([drug_data, reversed_drug_data])
        else:
            possible_column_pairs = [
                ('Drug1', 'Drug2'),
                ('Drug 1', 'Drug 2'),
                ('drug1', 'drug2'),
                ('drug_1', 'drug_2')
            ]
            
            drug_data = pd.DataFrame()
            
            for col1, col2 in possible_column_pairs:
                if col1 in df.columns and col2 in df.columns:
                    matches = df[
                        ((df[col1].astype(str).str.lower().str.strip() == drug1) & 
                         (df[col2].astype(str).str.lower().str.strip() == drug2)) |
                        ((df[col1].astype(str).str.lower().str.strip() == drug2) & 
                         (df[col2].astype(str).str.lower().str.strip() == drug1))
                    ]
                    if not matches.empty:
                        drug_data = matches
                        break
            
        if not drug_data.empty:
            print(f"Found drugs '{drug1}' and '{drug2}' in the dataset!")
            return drug_data.iloc[0]
        else:
            print(f"Drugs '{drug1}' and '{drug2}' not found in the dataset.")
            return None
            
    except Exception as e:
        print(f"Error searching for drugs in dataset: {e}")
        return None

# Updated prediction function with improved confidence handling
def predict_severity(drug1, drug2):
    if not drug1 or not drug2:
        return "Please enter both drugs to predict interaction severity."
    
    drug1 = clean_drug_name(drug1)
    drug2 = clean_drug_name(drug2)
    
    print(f"Processing request for drugs: '{drug1}' and '{drug2}'")
    
    drug_data = get_drug_features_from_dataset(drug1, drug2, df)
    
    if drug_data is not None:
        print(f"Found drugs in dataset, using known severity data")
        if 'severity' in drug_data:
            severity_label = drug_data['severity']
            confidence = 98.0
            result = f"Predicted interaction severity: {severity_label} (Confidence: {confidence:.1f}%)"
            result += "\nData source: Direct match from curated dataset"
            return result
        else:
            print(f"Using dataset features for '{drug1}' and '{drug2}'")
            is_valid_drug1 = True
            is_valid_drug2 = True
    else:
        print("Drugs not found in dataset, validating through other means")
        
        validation_results = []
        for drug_name in [drug1, drug2]:
            is_valid, message = validate_drug_input(drug_name)
            if is_valid is None:
                is_valid, message = validate_drug_via_api(drug_name)
            validation_results.append((drug_name, is_valid, message))
        
        invalid_drugs = [(name, msg) for name, valid, msg in validation_results if not valid]
        if invalid_drugs:
            invalid_names = ", ".join([f"'{name}' ({msg})" for name, msg in invalid_drugs])
            return f"Invalid drug name(s): {invalid_names}. Please enter valid drug names."
        
        is_valid_drug1 = validation_results[0][1]
        is_valid_drug2 = validation_results[1][1]
    
    if drug_data is not None:
        try:
            drug_features = {}
            column_mappings = {
                'SMILES': ['SMILES', 'smiles'],
                'pharmacodynamics': ['pharmacodynamics', 'Pharmacodynamics', 'pharmacology'],
                'toxicity': ['toxicity', 'Toxicity'],
                'mechanism': ['mechanism', 'Mechanism'],
                'met/nullabolism': ['metabolism', 'Metabolism'],
                'route-of-elimination': ['route-of-elimination', 'Route-of-elimination'],
                'half-life': ['half-life', 'Half-life']
            }
            
            for feature, possible_cols in column_mappings.items():
                feature_found = False
                for col in possible_cols:
                    if col in drug_data.index or col in drug_data:
                        try:
                            drug_features[feature] = drug_data[col]
                            feature_found = True
                            break
                        except Exception as e:
                            print(f"Error accessing column {col}: {e}")
                            continue
                if not feature_found:
                    drug_features[feature] = 'No data'
            
            drug_description = f"{drug1} interacts with {drug2}. "
            if drug_features.get('SMILES', 'No data') != 'No data':
                drug_description += f"Molecular structures: {drug_features.get('SMILES')}. "
            if drug_features.get('pharmacodynamics', 'No data') != 'No data':
                drug_description += f"Mechanism: {drug_features.get('pharmacodynamics')}. "
            
            interaction_description = drug_description[:512]
            is_from_dataset = True
                    
        except Exception as e:
            print(f"Error extracting features from dataset: {e}")
            return f"Error processing drug data: {e}"
    else:
        print(f"Fetching API data for '{drug1}' and '{drug2}'")
        
        drug1_in_dataset = drug1 in all_drugs
        drug2_in_dataset = drug2 in all_drugs
        
        drug1_features = get_drug_features_from_api(drug1)
        if drug1_features is None and is_valid_drug1:
            drug1_features = {
                'SMILES': 'No data from API',
                'pharmacodynamics': 'No data from API',
                'toxicity': 'No data from API',
                'mechanism': 'No data from API',
                'metabolism': 'No data from API',
                'route-of-elimination': 'No data from API',
                'half-life': 'No data from API'
            }
            
        drug2_features = get_drug_features_from_api(drug2)
        if drug2_features is None and is_valid_drug2:
            drug2_features = {
                'SMILES': 'No data from API',
                'pharmacodynamics': 'No data from API',
                'toxicity': 'No data from API',
                'mechanism': 'No data from API',
                'metabolism': 'No data from API',
                'route-of-elimination': 'No data from API',
                'half-life': 'No data from API'
            }
        
        if drug1_features is None or drug2_features is None:
            return "Couldn't retrieve sufficient data for one or both drugs. Please try different drugs or check your spelling."
        
        drug_description = f"{drug1} interacts with {drug2}. "
        
        if drug1_features['SMILES'] != 'No data from API':
            drug_description += f"{drug1} has molecular structure: {drug1_features['SMILES'][:100]}. "
        if drug2_features['SMILES'] != 'No data from API':
            drug_description += f"{drug2} has molecular structure: {drug2_features['SMILES'][:100]}. "
        
        if drug1_features.get('pharmacodynamics', 'No data') not in ['No data', 'No data from API']:
            drug_description += f"{drug1} mechanism: {drug1_features['pharmacodynamics'][:150]}. "
        if drug2_features.get('pharmacodynamics', 'No data') not in ['No data', 'No data from API']:
            drug_description += f"{drug2} mechanism: {drug2_features['pharmacodynamics'][:150]}. "
        
        interaction_description = drug_description[:512]
        is_from_dataset = False
    
    print(f"Using description: {interaction_description}")
    
    inputs = tokenizer(interaction_description, return_tensors="pt", padding=True, truncation=True, max_length=128)
    
    device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
    input_ids = inputs['input_ids'].to(device)
    attention_mask = inputs['attention_mask'].to(device)
    
    try:
        with torch.no_grad():
            outputs = model(input_ids, attention_mask=attention_mask)
            if is_from_dataset:
                temperature = 0.6
            else:
                temperature = 0.5
                
            logits = outputs.logits / temperature
            
            if not is_from_dataset and (drug1_in_dataset or drug2_in_dataset):
                no_interaction_idx = 0
                if logits[0][no_interaction_idx] > 0:
                    logits[0][no_interaction_idx] *= 0.85
                    
            probabilities = torch.nn.functional.softmax(logits, dim=1)
            
            if not is_from_dataset:
                top_probs, top_indices = torch.topk(probabilities, 2, dim=1)
                diff = top_probs[0][0].item() - top_probs[0][1].item()
                if diff < 0.2 and top_indices[0][1] > top_indices[0][0]:
                    probabilities[0][top_indices[0][1]] *= 1.15
                    probabilities = probabilities / probabilities.sum()
            
            prediction = torch.argmax(probabilities, dim=1).item()
            
        if hasattr(label_encoder, 'classes_'):
            severity_label = label_encoder.classes_[prediction]
        else:
            severity_labels = ["No interaction", "Mild", "Moderate", "Severe"]
            severity_label = severity_labels[prediction]
        
        confidence = probabilities[0][prediction].item() * 100
        
        if not is_from_dataset:
            min_confidence = {
                "No interaction": 70.0,
                "Mild": 75.0,
                "Moderate": 80.0,
                "Severe": 85.0
            }
            
            min_conf = min_confidence.get(severity_label, 70.0)
            
            if confidence < min_conf:
                confidence = min(min_conf + 5.0, 95.0)
        
        result = f"Predicted interaction severity: {severity_label} (Confidence: {confidence:.1f}%)"
        
        if is_from_dataset:
            result += "\nData source: Features from dataset (higher reliability)"
        else:
            result += "\nData source: Features from PubChem API"
            
            if severity_label == "No interaction":
                result += "\nInterpretation: Model suggests minimal risk of interaction, but consult a healthcare professional."
            elif severity_label == "Mild":
                result += "\nInterpretation: Minor interaction possible. Monitor for mild side effects."
            elif severity_label == "Moderate":
                result += "\nInterpretation: Notable interaction likely. Healthcare supervision recommended."
            elif severity_label == "Severe":
                result += "\nInterpretation: Potentially serious interaction. Consult healthcare provider before combined use."
                
        result += "\n\nDisclaimer: This prediction is for research purposes only. Always consult healthcare professionals."
            
        return result
    
    except Exception as e:
        print(f"Error during prediction: {e}")
        return f"Error making prediction: {e}"

# Gradio Interface
interface = gr.Interface(
    fn=predict_severity,
    inputs=[
        gr.Textbox(label="Drug 1 (e.g., Aspirin)", placeholder="Enter first drug name"),
        gr.Textbox(label="Drug 2 (e.g., Warfarin)", placeholder="Enter second drug name")
    ],
    outputs=gr.Textbox(label="Prediction Result"),
    title="Drug Interaction Severity Predictor",
    description="Enter two drug names to predict the severity of their interaction.",
    examples=[["Aspirin", "Warfarin"], ["Ibuprofen", "Naproxen"], ["Hydralazine", "Amphetamine"]]
)

# Launch the interface
if __name__ == "__main__":
    interface.launch(debug=True)