Ah great, that was what i hoped to find.
Thanks a lot for the fast answer!
Niko
John Mayfield <[email protected]> schrieb am Do., 5. Jan. 2017 um
15:52 Uhr:
> Niko,
>
> I do not need a complete code, just some information what i can use for
> it. I want to try it by myself to learn more about cdk.
>
>
> It's a one liner... so I'm just going to give the answer:
>
> int count = Pattern.findSubstructure(frag).matchAll(mol).countUnique();
>
>
> John
>
> On 5 January 2017 at 14:42, Nikolas Glaser <[email protected]> wrote:
>
> Hello everyone,
> is there a possibility to count a fragment (e.g. created witch
> murcko-fragmenter) in the molecule?
> E.g. i have a 6-Ring and want to know how often he is present in the
> fragmented molecule.
>
> If there is no tool, maybe someone can give me a hint how to implement it
> by myself? I am very new to CDK so i do not have a lot of experience.
> I do not need a complete code, just some information what i can use for
> it. I want to try it by myself to learn more about cdk.
>
> Thanks a lot!
>
> Niko
>
>
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