From: Prateek G. <pra...@gm...> - 2013-04-25 08:45:47
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or is there any other around the way method to use CML or MDL mol format query directly ? On Thu, Apr 25, 2013 at 2:09 PM, Prateek Gupta <pra...@gm...>wrote: > hi, > well currently I have prepared an algorithm for embedding JChemPaint as > structure editor for the query. > but I need to ask that JChemPaint saves and loads the editor structure in > CML and MDL mol format but only loads sdf format. > So I am employing a converter agent "obabel" so as to convert from CML to > sdf format.This sdf file can be used as dataset for the query. > Is there any discrepancy with this logic? > > Also I am looking into the hibernate model for object -relation mapping > and potential betterment. > > > On Thu, Apr 25, 2013 at 1:31 PM, <nl...@us...> wrote: > >> Hi Prateek, >> >> On Thursday 25 April 2013 12:17:59 Prateek Gupta wrote: >> > I also used the 2.2 version of the scaffolhunter software.I came across >> > multiple differences between the 1.7 to 2.2 version. >> > I understood my previous doubts after using the software more >> thoroughly. >> > But I want to what exactly is meant by >> > "calculation of fingerprints for effective filtering as well as a >> subgraph >> > isomorphism algorithm for validation, but lacks integration in the >> current >> > filtering framework" . >> > What are the discrepancies that are targetted. >> >> as you have seen, the current filtering framework is slightly different >> from >> the one used in the previous releases (v1.x). Another difference is that >> the >> new version uses Hibernate for object-relational mapping and is more >> independent of the database server used. However, this level of >> abstraction >> might prohibit some (MySQL-specific) database queries used in the previous >> version. For example, the filtering based on bit operations on the >> database >> site might be problematic. A good approach should be compatible with most >> database servers while still being as efficient as possible. This >> requires to >> investigate the operations supported by Hibernate and it might also help >> to do >> some test runs first to come up with feasible practical solution. >> >> >> Regards >> Nils >> >> >> ------------------------------------------------------------------------------ >> Try New Relic Now & We'll Send You this Cool Shirt >> New Relic is the only SaaS-based application performance monitoring >> service >> that delivers powerful full stack analytics. Optimize and monitor your >> browser, app, & servers with just a few lines of code. Try New Relic >> and get this awesome Nerd Life shirt! >> http://p.sf.net/sfu/newrelic_d2d_apr >> _______________________________________________ >> Scaffoldhunter-users mailing list >> Sca...@li... >> https://lists.sourceforge.net/lists/listinfo/scaffoldhunter-users >> > > |