I sent the following query to NIH re the Resolver: It seems that the NIH resolver molfile return of a name query is database directed (i.e. sometimes wrong). It also seems that the molfile return on a SMILES query is computed (i.e. usually correct). Is this a correct inference?
Response from Markus Sitzmann SNIP Hi Otis, yes, that is correct (for the current version - it might change in future if we add other methods for name to structure generation). Anything that is generated from SMILES should return a correct SD file - I know that our name index contains some errors but the name index has ~70 million entries which is quite a bit of work - unfortunately it is what people like/use most:-) Markus END SNIP Jmol creates SMILES directly from an evolving model kit model. In the latter case, querying the Resolver with a Jmol SMILES generated from a model with a just so/so geometry gives a Jmol applet based application the "feel" of having a native high end molecular computation package. A single click takes the Jmol model and "NIH optimizes" it. While I'm using server side scripting to make this seamless, my assumption is that the same seamless connection would be possible with the signed applet. Am I correct on this Bob? Otis -- Otis Rothenberger chemagic.com ------------------------------------------------------------------------------ Sell apps to millions through the Intel(R) Atom(Tm) Developer Program Be part of this innovative community and reach millions of netbook users worldwide. Take advantage of special opportunities to increase revenue and speed time-to-market. Join now, and jumpstart your future. http://p.sf.net/sfu/intel-atom-d2d _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
