Add basic streamlit app

Dockerfile

@@ -1,4 +1,5 @@
-FROM silterra/diffdock-pocket
+# Use the same container for the HF-space that we compiled for general use
+FROM silterra/diffdock-pocket-dev
 
 COPY . /app
 
@@ -6,6 +7,6 @@ WORKDIR /app
 
 EXPOSE 8501
 
-# Entrypoint script which activates conda environment
-ENTRYPOINT ["/bin/micromamba", "run", "-n", "basic", "streamlit", "run", "app.py"]
+# Run streamlit app under conda environment
+ENTRYPOINT ["/bin/micromamba", "run", "-n", "diffdock-pocket", "streamlit", "run", "app.py"]
 # ENTRYPOINT ["./entrypoint.sh"]

app.py

@@ -1,6 +1,37 @@
-# import torch
+import torch
 
 import streamlit as st
 
-x = st.slider('Select a value')
-st.write(x, 'squared is', x * x)
+# 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}")