Hi John,
Thanks!
While on this, I am currently looking on how to extract the substructure
patterns corresponding to the circular fingerprints hashes. Any chance if
you already have thoughts on this ? Supporting this on the interface
level would be nice as well . (I have a different use case and not
particularly interested in the index building capabilities at the moment ).
Best regards,
Nina
On 3 February 2016 at 12:17, John M <john.wilkinson...@gmail.com> wrote:
> Hi Nina,
>
> I think it's this:
>
>
>>
>>
>>
>>
>> *ICountFingerprint fp;int numBins = fp.numOfPopulatedbins();for (int i =
>> 0; i < numBins; i++) { int hash = fp.getHash(i); int freq =
>> fp.getCount(i);}*
>
>
> https://gist.github.com/johnmay/1cc17ff6280f308e015b
>
> On a side note this will likely change in the near future. I've ben
> drafting/prototyping a new fingerprint API (nfp akin to nio in java) that
> will hide some of this munging and make the abstractions better and more
> efficient. You can see some early draft of my thoughts but nothing formal
> yet: https://github.com/cdk/cdk/wiki/New-Fingerprint
>
> John
>
> Regards,
> John W May
> john.wilkinson...@gmail.com
>
> On 3 February 2016 at 06:39, Nina Jeliazkova <jeliazkova.n...@gmail.com>
> wrote:
>
>> Hello All,
>>
>> I am wondering what is the intended usage of the ICountFingerprint
>> interface, and more specifically, how does one iterates over the available
>> hashes using this interface.
>>
>> The obvious way of using the size() and for loop is impractical in cases
>> as CircularFingerprint, where the size is declared = 4294967296l . On the
>> other hand the CircularFingerprint internal structure has all the
>> information available in a more convenient way, but it is not accessible
>> outside of the class.
>>
>> Any ideas? I am willing to provide a patch exposing the info in more
>> convenient (sparse) way than ICountFingerprint, but not sure how it fits
>> the CDK interfaces.
>>
>> Best regards,
>> Nina
>>
>>
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