hsuhsuanhao/MARS

MARS, Molecular Assembling and Representation Suite, is a program for general purpose computer aided molecular design. This program uses an integer arry data structure to store the information of atom type, atom connectivity, and bond order of a molecule. There are also subroutines that can be used to modify the data structure in order to generate new molecules. This program is espicially useful for computer molecular design problems.

C++GPL-3.0