On 20 March 2012 09:43, Nina Jeliazkova <[email protected]> wrote:
>
>
> 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)
>
Sorry this is the right call
org.openscience.cdk.graph.
ConnectivityChecker.partitionIntoMolecules(disconnectedContainer);
Regards,
Nina
>
> Best regards,
> Nina
>
>
>>
>> Best Regards,
>>
>> Joos
>>
>>
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>
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