Create app.py

app.py

@@ -0,0 +1,29 @@
+import streamlit as st
+from isotopomacLib import Isotope, calculate_isotopomers, sum_mass_numbers, remove_duplicates_and_count
+
+def main():
+    st.title("Isotopomer Calculator")
+    
+    st.sidebar.header("Input Isotopes")
+    elements = get_input_elements()
+    
+    isotopomers = calculate_isotopomers(elements)
+    st.write("Isotopomers:", isotopomers)
+    
+    unique_lists_count = remove_duplicates_and_count(isotopomers)
+    st.write("Number of unique lists after removing duplicates:", unique_lists_count)
+
+def get_input_elements():
+    elements = []
+    while True:
+        symbol = st.sidebar.text_input("Enter element symbol (e.g., H, O):")
+        if not symbol:
+            break
+        isotopes = st.sidebar.text_input("Enter isotopes for {} (comma-separated):".format(symbol))
+        isotopes = [iso.strip() for iso in isotopes.split(",")]
+        isotope_objects = [Isotope(symbol, int(iso)) for iso in isotopes]
+        elements.append(isotope_objects)
+    return elements
+
+if __name__ == "__main__":
+    main()