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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()
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