Open Babel looks after the hydrogens, but the charges don't change no
matter how many bonds you make or break. So you need to increment or
decrement the charges yourself via OBAtom::Get/SetFormalCharge.
I note that there may be a way to do this automatically with reaction
smiles or whatever we cal
Hi,
I'm just wondering what's the best way to change the charge of certain atom
in a OBMol.
For example, I want to find a way to represent the reaction [Cl-] + CH3OH
---> [OH-] + CH3Cl. Once I've converted the SMILES [Cl-].CO to a OBMol
through OBConversion, what's the best way to transform it to