It would be nice if these sorts of snippets could be cut and paste
onto a wiki page.
On 17/04/2008, Thomas Holder <[EMAIL PROTECTED]> 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:
>
> --
> public class SDFReader extends IteratingMDLReader
> implements Iterable<Molecule> {
> public SDFReader(String filename) throws FileNotFoundException {
> super(new FileReader(filename),
> DefaultChemObjectBuilder.getInstance());
> }
> public Iterator<Molecule> iterator() {
> return this;
> }
> }
> --
>
> All what remains in my final code is this:
>
> --
> SDFReader sdfile = new SDFReader("/path/to/file.sdf");
>
> for (Molecule m : sdfile) {
> // do something
> }
> --
>
> just my 2ct ;-)
>
>
> Thomas
>
>
>
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