Delete main.py

main.py

@@ -1,43 +0,0 @@
-import streamlit as st
-from rdkit import Chem
-from rdkit.Chem import AllChem, Draw
-
-def visualize_molecule(mol_smiles):
-    # Create a molecule using SMILES notation
-    mol = Chem.MolFromSmiles(mol_smiles)
-
-    # Add hydrogen atoms
-    mol = Chem.AddHs(mol)
-
-    # Generate 2D coordinates for the molecule
-    AllChem.Compute2DCoords(mol)
-
-    return mol
-
-# Streamlit App
-st.title('Molecular Structure Visualization')
-st.write("By Jishnu Setia")
-
-# Input molecule SMILES string
-mol_smiles = st.text_input('Enter molecule SMILES:', 'CCl.O.Br.Cl.C=C.C#C.[Na]Br.[Na]Cl.[Na+].[Br-].c1ccccc1.c1c(O)c(I)c(F)c(Br)c1(Cl)')  # Default: Sodium ion
-
-# Visualize the molecule
-if mol_smiles:
-    mol = visualize_molecule(mol_smiles)
-    img = Draw.MolToImage(mol, size=(700, 400))
-    st.image(img)
-    
-    # Add space
-    st.write(" ")
-    
-    # Instructions for SMILES notation
-    st.markdown("<h2>SMILES (Simplified Molecular Input Line Entry System)</h2>", unsafe_allow_html=True)
-    st.write("SMILES is a string format for representing molecular structures.")
-    st.write("You can represent various features using specific characters in SMILES notation:")
-    st.write("- Single bonds: Use '-' between atoms (e.g., 'CC' for ethane)")
-    st.write("- Double bonds: Use '=' between atoms (e.g., 'C=C' for ethene)")
-    st.write("- Triple bonds: Use '#' between atoms (e.g., 'C#C' for ethyne)")
-    st.write("- Benzene: Use 'c1ccccc1' (or 'C1=CC=CC=C1') for a benzene ring")
-    st.write("- Compounds: Combine individual SMILES strings with '.' (e.g., 'CCO.Cl' for ethanol and chlorine)")
-    st.write("- Ionic compounds: Use square brackets (e.g., '[Na]Br' for sodium bromide)")
-    st.write("- Ions only: Use the SMILES notation of the ion (e.g., '[Na+]' for sodium ion)")