1

src/streamlit_app.py

@@ -1,40 +1,24 @@
-import altair as alt
-import numpy as np
-import pandas as pd
 import streamlit as st
-
-"""
-# Welcome to Streamlit!
-
-Edit `/streamlit_app.py` to customize this app to your heart's desire :heart:.
-If you have any questions, checkout our [documentation](https://docs.streamlit.io) and [community
-forums](https://discuss.streamlit.io).
-
-In the meantime, below is an example of what you can do with just a few lines of code:
-"""
-
-num_points = st.slider("Number of points in spiral", 1, 10000, 1100)
-num_turns = st.slider("Number of turns in spiral", 1, 300, 31)
-
-indices = np.linspace(0, 1, num_points)
-theta = 2 * np.pi * num_turns * indices
-radius = indices
-
-x = radius * np.cos(theta)
-y = radius * np.sin(theta)
-
-df = pd.DataFrame({
-    "x": x,
-    "y": y,
-    "idx": indices,
-    "rand": np.random.randn(num_points),
-})
-
-st.altair_chart(alt.Chart(df, height=700, width=700)
-    .mark_point(filled=True)
-    .encode(
-        x=alt.X("x", axis=None),
-        y=alt.Y("y", axis=None),
-        color=alt.Color("idx", legend=None, scale=alt.Scale()),
-        size=alt.Size("rand", legend=None, scale=alt.Scale(range=[1, 150])),
-    ))
+from rdkit import Chem
+from rdkit.Chem import Draw
+from PIL import Image
+import io
+# Streamlit app title
+st.title("Molecule 2D Visualization")
+# Input for SMILES string
+smiles = st.text_input("Enter a SMILES string:", "CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C")
+if smiles:
+    try:
+        # Generate RDKit molecule from SMILES
+        mol = Chem.MolFromSmiles(smiles)
+        if mol:
+            # Draw molecule to an image
+            img = Draw.MolToImage(mol, size=(1000, 1000))
+            # Display the image in Streamlit
+            st.image(img, caption="2D Molecule Structure", use_container_width=True)
+        else:
+            st.error("Invalid SMILES string. Please try again.")
+    except Exception as e:
+        st.error(f"An error occurred: {e}")
+else:
+    st.info("Please enter a SMILES string to visualize the molecule.")