calpolyccg / MDSAPT

SAPT energy calculator built using MDAnalysis and Psi4
GNU General Public License v3.0
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Add Formal Charger Guesser and Option to specify #25

Open ALescoulie opened 2 years ago

ALescoulie commented 2 years ago

Formal Charger Guessing

RDkit is an annoying dependency and the converter doesn't work, guessing formal charger for simple biomolecules is straightforward enough and we can do it ourself. @astralbijection and I found a method and is working on implementing it. Adding an option to specify formal charger would be nice, but we should hold off on that till I finish my rebuild of input_reader.