app.py

import gradio as gr
from transformers import AutoTokenizer, AutoModel, AutoConfig
metalatte_path = './Chatterjeelab/MetaLATTE'
sys.path.insert(0, metalatte_path)
from metalatte import MetaLATTEConfig, MetaLATTEModel
AutoConfig.register("metalatte", MetaLATTEConfig)
AutoModel.register(MetaLATTEConfig, MetaLATTEModel)

tokenizer = AutoTokenizer.from_pretrained("facebook/esm2_t33_650M_UR50D")
config = AutoConfig.from_pretrained("ChatterjeeLab/MetaLATTE")
model = AutoModel.from_pretrained("ChatterjeeLab/MetaLATTE", config=config)

def predict(sequence):
    inputs = tokenizer(sequence, return_tensors="pt")
    raw_probs, predictions = model(**inputs)
    
    id2label = config.id2label
    results = {}
    for i, pred in enumerate(predictions[0]):
        metal = id2label[i]
        probability = raw_probs[0][i].item()
        results[metal] = '✓' if pred == 1 else ''
    
    df = pd.DataFrame([results])
    return df

iface = gr.Interface(
    fn=predict,
    inputs=gr.Textbox(lines=3, placeholder="Enter protein sequence here..."),
    outputs=gr.Dataframe(headers=list(config.id2label.values())),
    title="MetaLATTE: Metal Binding Prediction",
    description="Enter a protein sequence to predict its metal binding properties."
)

iface.launch()