Calculation of the Number of Isomers in Simple Organic Compounds and Generation of Structural diagram

This work was rated as an excellent assignment in the c++ course and served as a model for future semesters.

Introduction

Figure 1. Gui of this work based on tkinter

We have completed a program to list and calculate the number of isomers of organic compounds with relatively simple molecular formulas (monosubstituted hydrocarbons, alkanes, monoolefins, etc.).

Figure 2. Results of \\(C_5 H_11 Cl\\)

I wrote most of the calculation algorithms and developed a library for Python.

Get paper and source code

See this presentation for details.

Source code on bhcao/calculation-of-organic-isomers.