Hi, Jennifer.
"Canonical" SMILES just means that a given version of a given program will
always report out the same string for a compound. Key words there are "same
program" and "same version". So if you used an earlier version of a program
to create a database of strings to compare, then you probably need to run
through that set with any newer version of JSME and require users use that
version.
In developing the SMILES capabilities of Jmol I decided not to even attempt
canonicalization. It has not been important for any application I have
seen, short of what you are doing -- database lookup. But for that you can
use InChI keys. Jmol can deliver those either from the browser using
inchi.js or by remote calls to the NCI Resolver.
If you have only 3000 compounds, you could set up a little 5-line script
that will run in Jmol.jar that will probably take 10 minutes to convert all
SMILES to InChI.
Bob
------------------------------------------------------------------------------
What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic
patterns at an interface-level. Reveals which users, apps, and protocols are
consuming the most bandwidth. Provides multi-vendor support for NetFlow,
J-Flow, sFlow and other flows. Make informed decisions using capacity planning
reports.http://sdm.link/zohodev2dev
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
