Molecular Mass Weight Calculator

This is a C# library for calculating the molecular mass of chemical compounds. It allows you to input a chemical formula and computes the total molecular weight by summing up the atomic weights of the constituent elements.

Features

• Calculate the molecular weight of chemical compounds.
• Support for standard atomic weights of elements.
• Simple and intuitive DLL for integration into your projects.

Installation

You can install the Molecular Mass Calculator library via NuGet Package Manager Console:

NuGet\Install-Package MolecularWeightCalculator

Usage

Here's how you can use the library to calculate the molecular weight of a chemical compound:

var molecularMath = new MolecularMath(); string exp1 = "CO2"; DisplayExpressionInfo(exp1); string exp2 = "CaCO3"; DisplayExpressionInfo(exp2); string exp3 = "CO2 / CaCO3"; DisplayExpressionInfo(exp3); string exp4 = "C2H2 +2.5 * O2"; DisplayExpressionInfo(exp4); string exp5 = "2*CO2/C2H2"; DisplayExpressionInfo(exp5); string exp6 = "1*2*3*4"; DisplayExpressionInfo(exp6); string exp7 = "CaCO3 * A2 + B3"; DisplayExpressionInfo(exp7); //KeyNotFoundException: 'A' was not present in the Periodic Table //calculate only contain C (Carbon) Console.WriteLine($"===== calculate only contain C (Carbon) ====="); string filterMoleculars = "C"; string exp8 = "CaO + CO2"; DisplayExpressionInfo(exp8, filterMoleculars); string exp9 = "C2H2 +2.5*O2"; DisplayExpressionInfo(exp9, filterMoleculars); string expA = "2*CO2 + H2O"; DisplayExpressionInfo(expA, filterMoleculars); // Date function test Console.WriteLine($"===== Date function test ====="); string expB = "Days('2023-01-01', '2023/01/10') + 1"; DisplayExpressionInfo2(expB); string expC = "Days('2023-01-01 10:10:10', '2023/01/10') + 1"; DisplayExpressionInfo2(expC); string expD = "Pow(Days('2023-01-01', '2023/01/10'),2)"; DisplayExpressionInfo2(expD); string expE = "Pow(Days('2023-01-10', '2023/01/4') + 1,3)"; DisplayExpressionInfo2(expE); Console.WriteLine($"===== 民國年 DaysTW function test ====="); //民國年 string expF = "DaysTW('111/12/31', '111/1/1') + 1"; DisplayExpressionInfo2(expF); string expG = "DaysTW('111/12/31', '111-1-1') + 1"; DisplayExpressionInfo2(expG); Console.WriteLine($"Press any key to exit....."); Console.ReadKey(); void DisplayExpressionInfo(string expression, string filterMoleculars="") { Console.WriteLine($"==={expression}, filter Moleculars:({filterMoleculars}){new String('=', 10)}"); string[] filterMolecularsArray = filterMoleculars.Split(',', StringSplitOptions.RemoveEmptyEntries); try { var parameters = molecularMath.GetParameters(expression); Console.WriteLine($"==={expression}:Parameters({parameters.Count}),{new String('=', 10)}"); foreach (var parameter in parameters) { Console.WriteLine(parameter); } Console.WriteLine(new String('=', 30)); var result = molecularMath.ComputeMass(expression, filterMolecularsArray); Console.WriteLine($"{expression}=>{result}"); } catch (Exception ex) { Console.WriteLine(ex); } Console.WriteLine(new String('*', 50)); } void DisplayExpressionInfo2(string expression) { Console.WriteLine($"==={expression}{new String('=', 10)}"); try { if (molecularMath == null) { Console.WriteLine("Error: molecularMath service is not available."); return; } var parameters = molecularMath.GetParameters(expression); Console.WriteLine($"==={expression}:Parameters({parameters.Count}),{new String('=', 10)}"); foreach (var parameter in parameters) { Console.WriteLine(parameter); } Console.WriteLine(new String('=', 30)); var result = molecularMath.Evaluate(expression); Console.WriteLine($"{expression}=>{result}"); } catch (Exception ex) { Console.WriteLine(ex); } Console.WriteLine(new String('*', 50)); }

Execute Result:

===CO2, filter Moleculars:()========== ===CO2:Parameters(1),========== CO2 ============================== CO2=>44.009 ************************************************** ===CaCO3, filter Moleculars:()========== ===CaCO3:Parameters(1),========== CaCO3 ============================== CaCO3=>100.086 ************************************************** ===CO2 / CaCO3, filter Moleculars:()========== ===CO2 / CaCO3:Parameters(2),========== CO2 CaCO3 ============================== CO2 / CaCO3=>0.43971184781088263 ************************************************** ===C2H2 +2.5 * O2, filter Moleculars:()========== ===C2H2 +2.5 * O2:Parameters(2),========== C2H2 O2 ============================== C2H2 +2.5 * O2=>106.033 ************************************************** ===2*CO2/C2H2, filter Moleculars:()========== ===2*CO2/C2H2:Parameters(2),========== CO2 C2H2 ============================== 2*CO2/C2H2=>3.3803671556955224 ************************************************** ===1*2*3*4, filter Moleculars:()========== ===1*2*3*4:Parameters(0),========== ============================== 1*2*3*4=>24 ************************************************** ===CaCO3 * A2 + B3, filter Moleculars:()========== ===CaCO3 * A2 + B3:Parameters(3),========== CaCO3 A2 B3 ============================== System.Collections.Generic.KeyNotFoundException: 'A' was not present in the Periodic Table ************************************************** ===== calculate only contain C (Carbon) ===== ===CaO + CO2, filter Moleculars:(C)========== ===CaO + CO2:Parameters(2),========== CaO CO2 ============================== CaO + CO2=>44.009 ************************************************** ===C2H2 +2.5*O2, filter Moleculars:(C)========== ===C2H2 +2.5*O2:Parameters(2),========== C2H2 O2 ============================== C2H2 +2.5*O2=>26.037999999999997 ************************************************** ===2*CO2 + H2O, filter Moleculars:(C)========== ===2*CO2 + H2O:Parameters(2),========== CO2 H2O ============================== 2*CO2 + H2O=>88.018 ************************************************** ===== Date function test ===== ===Days('2023-01-01', '2023/01/10') + 1========== ===Days('2023-01-01', '2023/01/10') + 1:Parameters(0),========== ============================== Days('2023-01-01', '2023/01/10') + 1=>-8 ************************************************** ===Days('2023-01-01 10:10:10', '2023/01/10') + 1========== ===Days('2023-01-01 10:10:10', '2023/01/10') + 1:Parameters(0),========== ============================== Days('2023-01-01 10:10:10', '2023/01/10') + 1=>-7.5762731481481485 ************************************************** ===Pow(Days('2023-01-01', '2023/01/10'),2)========== ===Pow(Days('2023-01-01', '2023/01/10'),2):Parameters(0),========== ============================== Pow(Days('2023-01-01', '2023/01/10'),2)=>81 ************************************************** ===Pow(Days('2023-01-10', '2023/01/4') + 1,3)========== ===Pow(Days('2023-01-10', '2023/01/4') + 1,3):Parameters(0),========== ============================== Pow(Days('2023-01-10', '2023/01/4') + 1,3)=>343 ************************************************** ===== 民國年 DaysTW function test ===== ===DaysTW('111/12/31', '111/1/1') + 1========== ===DaysTW('111/12/31', '111/1/1') + 1:Parameters(0),========== ============================== DaysTW('111/12/31', '111/1/1') + 1=>365 ************************************************** ===DaysTW('111/12/31', '111-1-1') + 1========== ===DaysTW('111/12/31', '111-1-1') + 1:Parameters(0),========== ============================== DaysTW('111/12/31', '111-1-1') + 1=>365 **************************************************

String literals must be enclosed in single quotes.

ChangeLog

1.0.2

1. fix: change ComputeMass method return type from double to object

1.0.3

1. change Periodic Table from https://iupac.org/what-we-do/periodic-table-of-elements/

1.0.4

1. Add filtering to only calculate the molecular weight of compounds with certain chemical elements, such as only contain C (Carbon)

1.0.5

1. fix Provide analytical expressions and obtain parameter information issue
2. Add MolecularWeightCalculator.Tests.csproj

25.5.1

1. 是否可以加入類似 Excel 提供的 Days 函式(End Date, Start Day), 計算兩個日期之間的天數? #3

25.5.2

1. 加入 DaysTW Function，計算 2 個民國年日期差的天數

25.9.2

1. 加入 DaysYear Function，計算年度天數, 例如: DaysYear(2024)=366, DaysYear(2025)=365

25.12.18

1. 允許過濾 CO2

Checkmarx Report

Checkmarx Report:None High, medium and low risk

Contributing

Contributions are welcome! If you find any issues or have suggestions for improvements, feel free to open an issue or submit a pull request.

License