app.py

import torch

import streamlit as st

# Create the Streamlit app
st.title("DiffDock Pocket: Protein-Ligand Interaction Calculator")

# Create a form block
with st.form(key="calculation_form"):
    # File upload for Protein PDB
    protein_pdb = st.file_uploader("Protein PDB", type=["pdb"])

    # File upload for Ligand SDF
    ligand_sdf = st.file_uploader("Ligand SDF", type=["sdf"])

    # Numeric input for "Samples per Complex"
    samples_per_complex = st.number_input("Samples per Complex", min_value=1, max_value=100, value=4, step=1)

    # Boolean checkbox for "Keep Local Structures"
    keep_local_structures = st.checkbox("Keep Local Structures", value=True)

    # Boolean checkbox for "Save Visualization"
    save_visualization = st.checkbox("Save Visualization", value=True)

    # Submit button
    submit_button = st.form_submit_button("Calculate")

    if submit_button:
        # Implement your calculation logic here
        st.write("TODO Calculating... (Add your implementation logic)")

        # For demonstration purposes, display the user inputs
        st.write(f"Protein PDB File: {protein_pdb}")
        st.write(f"Ligand SDF File: {ligand_sdf}")
        st.write(f"Samples per Complex: {samples_per_complex}")
        st.write(f"Keep Local Structures: {keep_local_structures}")
        st.write(f"Save Visualization: {save_visualization}")