app.py

import gradio as gr
import joblib
import numpy as np
import pandas as pd
from propy import AAComposition, Autocorrelation, CTD, PseudoAAC
from sklearn.preprocessing import MinMaxScaler
import torch
from transformers import BertTokenizer, BertModel
from lime.lime_tabular import LimeTabularExplainer
from math import expm1

# Load AMP Classifier and Scaler
model = joblib.load("RF.joblib")
scaler = joblib.load("norm (4).joblib")

# Load ProtBert
tokenizer = BertTokenizer.from_pretrained("Rostlab/prot_bert", do_lower_case=False)
protbert_model = BertModel.from_pretrained("Rostlab/prot_bert")
device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
protbert_model = protbert_model.to(device).eval()

# Define selected features
selected_features = ["_SolventAccessibilityC3", "_SecondaryStrC1", "_SecondaryStrC3", "_ChargeC1", "_PolarityC1",
"_NormalizedVDWVC1", "_HydrophobicityC3", "_SecondaryStrT23", "_PolarizabilityD1001", "_PolarizabilityD2001",
"_PolarizabilityD3001", "_SolventAccessibilityD1001", "_SolventAccessibilityD2001", "_SolventAccessibilityD3001",
"_SecondaryStrD1001", "_SecondaryStrD1075", "_SecondaryStrD2001", "_SecondaryStrD3001", "_ChargeD1001",
"_ChargeD1025", "_ChargeD2001", "_ChargeD3075", "_ChargeD3100", "_PolarityD1001", "_PolarityD1050",
"_PolarityD2001", "_PolarityD3001", "_NormalizedVDWVD1001", "_NormalizedVDWVD2001", "_NormalizedVDWVD2025",
"_NormalizedVDWVD2050", "_NormalizedVDWVD3001", "_HydrophobicityD1001", "_HydrophobicityD2001",
"_HydrophobicityD3001", "_HydrophobicityD3025", "A", "R", "D", "C", "E", "Q", "H", "I", "M", "P", "Y", "V",
"AR", "AV", "RC", "RL", "RV", "CR", "CC", "CL", "CK", "EE", "EI", "EL", "HC", "IA", "IL", "IV", "LA", "LC", "LE",
"LI", "LT", "LV", "KC", "MA", "MS", "SC", "TC", "TV", "YC", "VC", "VE", "VL", "VK", "VV",
"MoreauBrotoAuto_FreeEnergy30", "MoranAuto_Hydrophobicity2", "MoranAuto_Hydrophobicity4",
"GearyAuto_Hydrophobicity20", "GearyAuto_Hydrophobicity24", "GearyAuto_Hydrophobicity26",
"GearyAuto_Hydrophobicity27", "GearyAuto_Hydrophobicity28", "GearyAuto_Hydrophobicity29",
"GearyAuto_Hydrophobicity30", "GearyAuto_AvFlexibility22", "GearyAuto_AvFlexibility26",
"GearyAuto_AvFlexibility27", "GearyAuto_AvFlexibility28", "GearyAuto_AvFlexibility29", "GearyAuto_AvFlexibility30",
"GearyAuto_Polarizability22", "GearyAuto_Polarizability24", "GearyAuto_Polarizability25",
"GearyAuto_Polarizability27", "GearyAuto_Polarizability28", "GearyAuto_Polarizability29",
"GearyAuto_Polarizability30", "GearyAuto_FreeEnergy24", "GearyAuto_FreeEnergy25", "GearyAuto_FreeEnergy30",
"GearyAuto_ResidueASA21", "GearyAuto_ResidueASA22", "GearyAuto_ResidueASA23", "GearyAuto_ResidueASA24",
"GearyAuto_ResidueASA30", "GearyAuto_ResidueVol21", "GearyAuto_ResidueVol24", "GearyAuto_ResidueVol25",
"GearyAuto_ResidueVol26", "GearyAuto_ResidueVol28", "GearyAuto_ResidueVol29", "GearyAuto_ResidueVol30",
"GearyAuto_Steric18", "GearyAuto_Steric21", "GearyAuto_Steric26", "GearyAuto_Steric27", "GearyAuto_Steric28",
"GearyAuto_Steric29", "GearyAuto_Steric30", "GearyAuto_Mutability23", "GearyAuto_Mutability25",
"GearyAuto_Mutability26", "GearyAuto_Mutability27", "GearyAuto_Mutability28", "GearyAuto_Mutability29",
"GearyAuto_Mutability30", "APAAC1", "APAAC4", "APAAC5", "APAAC6", "APAAC8", "APAAC9", "APAAC12", "APAAC13",
"APAAC15", "APAAC18", "APAAC19", "APAAC24"]

# Create dummy data for LIME initialization
sample_data = np.random.rand(100, len(selected_features))
explainer = LimeTabularExplainer(
    training_data=sample_data,
    feature_names=selected_features,
    class_names=["AMP", "Non-AMP"],
    mode="classification"
)

# Feature extraction from sequence
def extract_features(sequence):
    sequence = ''.join([aa for aa in sequence.upper() if aa in "ACDEFGHIKLMNPQRSTVWY"])
    if len(sequence) < 10:
        return "Error: Sequence too short."

    try:
        dipeptide_features = AAComposition.CalculateAADipeptideComposition(sequence)
        filtered_dipeptide_features = {k: dipeptide_features[k] for k in list(dipeptide_features.keys())[:420]}
        ctd_features = CTD.CalculateCTD(sequence)
        auto_features = Autocorrelation.CalculateAutoTotal(sequence)
        pseudo_features = PseudoAAC.GetAPseudoAAC(sequence, lamda=9)

        all_features_dict = {}
        all_features_dict.update(ctd_features)
        all_features_dict.update(filtered_dipeptide_features)
        all_features_dict.update(auto_features)
        all_features_dict.update(pseudo_features)

        feature_df_all = pd.DataFrame([all_features_dict])
        normalized_array = scaler.transform(feature_df_all.values)
        normalized_df = pd.DataFrame(normalized_array, columns=feature_df_all.columns)

        if not set(selected_features).issubset(normalized_df.columns):
            return "Error: Some selected features are missing."

        selected_df = normalized_df[selected_features].fillna(0)
        return selected_df.values
    except Exception as e:
        return f"Error in feature extraction: {str(e)}"

# MIC prediction for AMP sequences
def predictmic(sequence):
    sequence = ''.join([aa for aa in sequence.upper() if aa in "ACDEFGHIKLMNPQRSTVWY"])
    if len(sequence) < 10:
        return {"Error": "Sequence too short or invalid."}

    seq_spaced = ' '.join(list(sequence))
    tokens = tokenizer(seq_spaced, return_tensors="pt", padding='max_length', truncation=True, max_length=512)
    tokens = {k: v.to(device) for k, v in tokens.items()}

    with torch.no_grad():
        outputs = protbert_model(**tokens)
        embedding = outputs.last_hidden_state.mean(dim=1).squeeze().cpu().numpy().reshape(1, -1)

    bacteria_config = {
        "E.coli": {"model": "coli_xgboost_model.pkl", "scaler": "coli_scaler.pkl", "pca": None},
        "S.aureus": {"model": "aur_xgboost_model.pkl", "scaler": "aur_scaler.pkl", "pca": None},
        "P.aeruginosa": {"model": "arg_xgboost_model.pkl", "scaler": "arg_scaler.pkl", "pca": None},
        "K.Pneumonia": {"model": "pne_mlp_model.pkl", "scaler": "pne_scaler.pkl", "pca": "pne_pca.pkl"}
    }

    mic_results = {}
    for bacterium, cfg in bacteria_config.items():
        try:
            scaler = joblib.load(cfg["scaler"])
            scaled = scaler.transform(embedding)
            transformed = joblib.load(cfg["pca"]).transform(scaled) if cfg["pca"] else scaled
            model = joblib.load(cfg["model"])
            mic_log = model.predict(transformed)[0]
            mic = round(expm1(mic_log), 3)
            mic_results[bacterium] = mic
        except Exception as e:
            mic_results[bacterium] = f"Error: {str(e)}"

    return mic_results

# Full prediction pipeline
def full_prediction(sequence):
    features = extract_features(sequence)
    if isinstance(features, str):
        return features

    prediction = model.predict(features)[0]
    probabilities = model.predict_proba(features)[0]
    amp_result = "Antimicrobial Peptide (AMP)" if prediction == 0 else "Non-AMP"
    confidence = round(probabilities[prediction] * 100, 2)

    result = f"Prediction: {amp_result}\nConfidence: {confidence}%\n"

    if prediction == 0:
        mic_values = predictmic(sequence)
        result += "\nPredicted MIC Values (μM):\n"
        for org, mic in mic_values.items():
            result += f"- {org}: {mic}\n"
    else:
        result += "\nMIC prediction skipped for Non-AMP sequences.\n"

    explanation = explainer.explain_instance(
        data_row=features[0],
        predict_fn=model.predict_proba,
        num_features=10
    )

    result += "\nTop Features Influencing Prediction:\n"
    for feat, weight in explanation.as_list():
        result += f"- {feat}: {round(weight, 4)}\n"

    return result

# Gradio interface
iface = gr.Interface(
    fn=full_prediction,
    inputs=gr.Textbox(label="Enter Protein Sequence"),
    outputs=gr.Textbox(label="Results"),
    title="AMP & MIC Predictor + LIME Explanation",
    description="Paste an amino acid sequence (≥10 characters). Get AMP classification, MIC predictions, and LIME interpretability insights."
)

iface.launch(share=True)