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
signature.asc
Description: OpenPGP digital signature
------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60135991&iu=/4140/ostg.clktrk
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
