| 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() | |