How do I represent a chemical structure in a matrix format in Matlab? Can I input a chemical structure into Matlab using the S.M.I.L.E.S notation?
I have to specify the connectivity of different atoms with others and type of bonds between them. I have to write the structure in matrix form, so that it can be utilized in some linear programming. For example, if one atom is connected to another atom I have to store 1 in matrix otherwise 0 (binary variables). I need to develop back end code for my purpose to design some molecules using this approach. As of now I am dealing with 2D structures.