1.5.6 will hopefully be release this week but the ECFP (and FCFP) is already
available for use on the SNAPSHOTS. Alex and Krishna have done a really good
job and the fingerprint is robust and fast. We actually found we can make it
even faster by using the recent CDK ring perception improvements but that will
be in a later release.
There are unfortunately a lot of API changes if you’re upgrading 1.4. I’m
hoping that in future we can make this much easier by keeping deprecated
classes around, maven makes this much easier to isolate.
J
On 7 Apr 2014, at 19:53, Martin Guetlein <martin.guetl...@googlemail.com> wrote:
> Awesome, I finally have to make the switch to 1.5...
>
> Kind regards,
> Martin
>
>
> On Mon, Apr 7, 2014 at 8:50 PM, Egon Willighagen
> <egon.willigha...@gmail.com> wrote:
>> On Mon, Apr 7, 2014 at 8:44 PM, Martin Guetlein
>> <martin.guetl...@googlemail.com> wrote:
>>> Are there any plans already to integrate this?
>>
>> It already is in master:
>>
>> 8f48540 Fixed bug in CircularFingerprint/biotypes (for FCFP)
>> 8ef313f Use MDLV2000Reader for tests
>> a11b89d Minor tidying of comments
>> 40c9854 CircularFingerprinter recyclable
>> ec35cce Updated
>> 282457b Added missing files
>> 125d674 Descriptors & fingerprints
>>
>> It will be part of 1.5.6.
>>
>> Grtz,
>>
>> Egon
>>
>>
>> --
>> E.L. Willighagen
>> Department of Bioinformatics - BiGCaT
>> Maastricht University (http://www.bigcat.unimaas.nl/)
>> Homepage: http://egonw.github.com/
>> LinkedIn: http://se.linkedin.com/in/egonw
>> Blog: http://chem-bla-ics.blogspot.com/
>> PubList: http://www.citeulike.org/user/egonw/tag/papers
>> ORCID: 0000-0001-7542-0286
>
>
>
> --
> Dipl-Inf. Martin Gütlein
> Phone:
> +49 (0)761 203 8442 (office)
> +49 (0)177 623 9499 (mobile)
> Email:
> guetl...@informatik.uni-freiburg.de
>
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