On 06/15/2015 12:58 PM, Nicholas Firth wrote: [... RDKit canonicalizes ...]
> Is this not a case of Schrodingers aromaticity? Until we know what the dummy > atom is, it is both aromatic and not? Well, according to pikiwedia, physicists have the "canonical ensemble", that would fit except you'd probably need to invent a notation other than SMILES for that whole ensemble wave function quantum brain rocket surgery. In math and comp. sci. canonical tends to imply "unique" which together with "wildcards" is self-contradictory. Or you could take the easy way out: "canonical as in gospel", in which case RDKit does it "because Greg said so". HTH -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
signature.asc
Description: OpenPGP digital signature
------------------------------------------------------------------------------
_______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
