Yes, I know there is no algorithm for that. This is why I'm wondering how hard it to write one and how RDkit can help here.
On Tue, Jan 14, 2014 at 4:01 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu> wrote: > On 1/14/2014 6:09 AM, Michał Nowotka wrote: >> Hi, >> >> Since there is no open source software converting structure to IUPAC >> name (I'm not talking about web services) I was wandering if one can >> be implemented using RDkit? Which parts of RDKit would help in doing >> that? Any pointers, suggestions? > > I've suspicion there's no algorithm for it -- cactus is the only one I > found that does it and my impression is they're doing a database > search... I'd like to be able to generate systematic names without web > searches, too. > > Dima > > > > ------------------------------------------------------------------------------ > CenturyLink Cloud: The Leader in Enterprise Cloud Services. > Learn Why More Businesses Are Choosing CenturyLink Cloud For > Critical Workloads, Development Environments & Everything In Between. > Get a Quote or Start a Free Trial Today. > http://pubads.g.doubleclick.net/gampad/clk?id=119420431&iu=/4140/ostg.clktrk > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ CenturyLink Cloud: The Leader in Enterprise Cloud Services. Learn Why More Businesses Are Choosing CenturyLink Cloud For Critical Workloads, Development Environments & Everything In Between. Get a Quote or Start a Free Trial Today. http://pubads.g.doubleclick.net/gampad/clk?id=119420431&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
