isopotomacLib.py

from itertools import product

class Isotope:
    def __init__(self, symbol, mass_number):
        self.symbol = symbol
        self.mass_number = mass_number
        self.superscript = self.generate_superscript(str(mass_number))
    
    def generate_superscript(self, text):
        """
        Generate superscript text based on mass number.
        
        Parameters:
            text (str): Text to convert to superscript.
        
        Returns:
            superscript_text (str): Superscript version of the input text.
        """
        superscript_mapping = {
            '0': '⁰',
            '1': '¹',
            '2': '²',
            '3': '³',
            '4': '⁴',
            '5': '⁵',
            '6': '⁶',
            '7': '⁷',
            '8': '⁸',
            '9': '⁹',
        }
        
        superscript_text = ''.join([superscript_mapping.get(char, char) for char in text])
        
        return superscript_text
    
    def mass_number_dict(self):
        """
        Generate a dictionary of mass numbers for the isotopes.
        
        Returns:
            mass_number_dict (dict): Dictionary containing isotopes as keys
                                     and their corresponding mass numbers as values.
        """
        if self.superscript:
            symbol_with_superscript = self.symbol + self.superscript
        else:
            symbol_with_superscript = self.symbol
        return {symbol_with_superscript: self.mass_number}

def calculate_isotopomers(elements):
    """
    Calculate isotopomers using brute-force method.
    
    Parameters:
        elements (list): List of tuples containing Isotope objects for each element.
    
    Returns:
        isotopomers (list): List of isotopomers generated using brute-force method.
    """
    isotopomers = []
    
    # Generate all possible combinations of isotopes for each element
    isotope_combinations = product(*elements)
    
    # Iterate over each combination to calculate isotopomers
    for combination in isotope_combinations:
        isotopomer_mass_numbers = {}
        for isotope in combination:
            isotopomer_mass_numbers.update(isotope.mass_number_dict())
        isotopomers.append(isotopomer_mass_numbers)
    
    return isotopomers

def sum_mass_numbers(isotopomers):
    """
    Calculate the sum of mass numbers for each chemical formula in the isotopomers list.
    
    Parameters:
        isotopomers (list): List of dictionaries where keys are chemical formulas
                            and values are mass numbers.
    
    Returns:
        formula_mass_sum (list): List of dictionaries where keys are chemical formulas
                                 and values are the sum of mass numbers for each formula.
    """
    formula_mass_sum = []
    
    for isotopomer in isotopomers:
        formula = ''.join(isotopomer.keys())
        mass_sum = sum(isotopomer.values())
        formula_mass_sum.append({formula: mass_sum})
    
    return formula_mass_sum

def remove_duplicates_and_count(isotopomers):
    """
    Remove duplicates from isotopomers dictionaries and count the remaining lists.
    
    Parameters:
        isotopomers (list): List of dictionaries where keys are chemical formulas
                            and values are lists of mass numbers.
    
    Returns:
        remaining_lists (int): Number of unique lists remaining after removing duplicates.
    """
    # Convert isotopomers to sets of tuples for easier comparison
    sets_of_tuples = [frozenset(isotopomer.items()) for isotopomer in isotopomers]
    
    # Remove duplicates
    unique_sets_of_tuples = []
    for set_of_tuples in sets_of_tuples:
        if set_of_tuples not in unique_sets_of_tuples:
            unique_sets_of_tuples.append(set_of_tuples)
    
    # Convert back to dictionaries
    unique_isotopomers = [dict(set_of_tuples) for set_of_tuples in unique_sets_of_tuples]
    
    return len(unique_isotopomers)