> a "molecule" is a thing with atoms and bonds.
Hmmm, no salts? No organometalics?
On Fri, Oct 25, 2013 at 3:08 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu>wrote:
> On 10/25/2013 01:48 PM, Geoffrey Hutchison wrote:
> >> (I would naively expect "CC" + "CCO" to produce "CCCC" and H2O, but
> >
> > There are obviously multiple possible *chemical* things one could
> imagine. But there’s no way code can or should make assumptions about
> chemical transformations.
>
> It's because my naive idea of a "molecule" is a thing with atoms and
> bonds. So if I define
> molecule + molecule = molecule
> I expect the result to be a single molecule with a bond where the '+' was.
>
> I.e. I'd expect
> OBMol + OBMol = OBMol to be something that creates a bond whereas
> OBMol + OBMol = (OBMol, OBMol) is a set of disjoint molecules, no
> strings attached.
>
> --
> Dimitri Maziuk
> Programmer/sysadmin
> BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
>
>
>
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