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 > > > > > > > > > > > >
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