Just a short note to mention that I'm closely following this topic. A major rewrite of our own database system is somewhere in the near future, so this is good reading! Thanks for sharing!
~Jules Kerssemakers On 13 December 2010 08:51, Nina Jeliazkova <jeliazkova.n...@gmail.com> wrote: > Hi Thomas, > > On 10 December 2010 20:04, Thomas Strunz <beginn...@hotmail.de> wrote: >> >> Sorry for calling you stupid. ;) >> > > ;) > >> >> I just meant if you have like 100'000 Molecules and assuming 25 % are >> aromatic probably mostly benzene rings = 6 molecules + bonds that leads to >> 12* 25'000 = 300'000 records. Ok that's manageable since it's only an ID and >> a bit. But depends mostly on the dataset. My focus is on smaller molecules. >> Probably also the reason by graph matching does not seem to be that big of a >> problem. > > just single field with all the additional info for atoms and bonds. Not > pretending this is the best way, just a simple one. >> >> How do you Map a certain Atom or Bond form the Database to the right one >> in the AtomContainer created from Molfile? >> Does Atom class also have an id like molecule class? Then it would not be >> that difficult. >> > > Fortunately, the CDK code that reads MOL files adds atoms and bonds in the > same order, as in the MOL file, otherwise, it would be trickier. > Regards, > Nina >> >> have a nice weekend >> >> Regards, >> >> Thomas >> >> >> >> >> >> >> >> >> >> >> > > ------------------------------------------------------------------------------ Oracle to DB2 Conversion Guide: Learn learn about native support for PL/SQL, new data types, scalar functions, improved concurrency, built-in packages, OCI, SQL*Plus, data movement tools, best practices and more. http://p.sf.net/sfu/oracle-sfdev2dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
