On 20 March 2012 09:11, Joos Kiener <[email protected]> wrote:
> Hi all,
>
> when as example reading a mol file (or 1 record of an sd-file) that record
> can contain multiple unconnected structures. Exampel with SMILES:
>
> String smiles = "CC1(C)C(C2OC(CO)CO2)CC=C1C.CC3(C)C(C4OCC(O)CO4)CC=C3C";
> SmilesParser smilesParser = new
> SmilesParser(DefaultChemObjectBuilder.getInstance());
> IAtomContainer mol = smilesParser.parseSmiles(smiles);
>
> (Note: of course with smiles it would be easy, just split the strign
> before parsing put assume same 2 structures were in 1 mol file)
>
> How can I extract the 2 unconnected strucutres from the AtomContainer?
>
You could try
org.openscience.cdk.graph.ConnectivityChecker(IAtomContainer)
Best regards,
Nina
>
> Best Regards,
>
> Joos
>
>
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