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":


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