Algorithmic generation of molecular graphs

Algorithmic generation of molecular graphs

Here you can find the C++ programs for my paper "Algorithmic generation of molecular graphs with large Merrifield-Simmons index":

Program

Note that the Program uses the CLN-Package: to learn more about it, see Class Library for Numbers.

Here you can download the output files:

Maximal Merrifield-Simmons index for chemical trees with up to 303 vertices

Lists of α-optimal trees

Lengths of the above lists

Optimal trees of size 3m+3

The algorithm was also implemented in Mathematica:

Algorithm for the Merrifield-Simmons index

Algorithm for the Hosoya index

Brute-force check

Output: optimal trees with 100 vertices or less

Output: maximal values of the Merrifield-Simmons index

Output: optimal trees for comparison