dev wishlist

[loriab]

(a-d) try out ghost atom round-tripping through mol.to_string() for various programs (e) I’ve got a vdW radii for all main groups that I collected last week. it needs a front-end interface in imitation of covalent radii (f) I’ve also got a partial vdW radii from gamess that Asim uses for RESP that needs some reference checks and can be an alternate vdW context

• [ ] I hear scipy is getting a c-based Hungarian algorithm. the slight extension qcel has (extra return quantity and accompanying tests) can be propsed to scipy
• [ ] could distribute tests into subfolders, though it’s tricky for some of the molecules ones
• [ ] quick Cartesian findif
• [ ] prepare models dir for more schema — official opt, vib, findif. later will be cbs, nbody
• [ ] current pubchem lets us get away w/o dependencies but https://pubchempy.readthedocs.io/en/latest/ might be better or alternate