Cations structures Scripts

Python scripts that permits (1) to encode molecules as molecular graph and to easily compare the connectivity of two molecules and (2) to help in the creation of molecules xyz file from molecular graph (i.e. only connectivity).

1) Script to encode molecules as molecular graph.

Isomorphism_molecules.py

Readme file 1 (see below)

2) Script to help in the creation of molecules xyz file from molecular graph (i.e. only connectivity).

FromGraphToXYZ.py

Readme file 2 (see below)