From: Egon W. <ego...@gm...> - 2008-04-17 14:36:35
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On Thu, Apr 17, 2008 at 4:19 PM, Thomas Holder <sp...@us...> wrote: > > I would prefer a simpler way such as: > > > > IMolecule molecule = (IMolecule) mol2Reader.read( > > DefaultChemObjectBuilder.getInstance().newMolecule()); > > as a "simple way" for accessing all molecules in an SD-File, I use a > simple extension of IteratingMDLReader: At some point we discussed a branch for changing trunk/ to use Iterable as much as possible... but we never followed up on this... your code snippet is very neat, and putting this nice kind of helper code is a good thing... For IAtomContainer: public Iterable<IAtom> atoms(); over the current API... Egon -- ---- http://chem-bla-ics.blogspot.com/ |