For generic use, we need an atom->color function, and a very basic atom+charge -> atom type function (accepting regular failure and giving an unknown type). In the openbabel use of this library, we're going to hard code a color dictionary (for now), and always pass an unknown atom type, but long term we should provide some basic logic around those things here.
For generic use, we need an atom->color function, and a very basic atom+charge -> atom type function (accepting regular failure and giving an unknown type). In the openbabel use of this library, we're going to hard code a color dictionary (for now), and always pass an unknown atom type, but long term we should provide some basic logic around those things here.