Thought about it.
Technically this is what the hash-code is doing already - one just needs to
store the intermediate values.
I've kind of reached the opinion that we have lots of stuff that simply doesn't
work correctly. I still love the
CDK though and we can fix it :-).
The ECFP would be useful to add - but personally I would rather get existing
code working well before adding more
to maintain. There are many of quirks, redundancy and inefficiencies in the
existing fingerprint code and would nice
to tightened up the API and implementation of those first.
Subjective opinion of course :-).
J
On 3 Oct 2013, at 14:18, Rajarshi Guha <rajarshi.g...@gmail.com> wrote:
> Aah, of course. Thanks for point this out.
>
> Are there any plans for something ECFP-like?
>
>
> On Thu, Oct 3, 2013 at 9:13 AM, Jonathan Alvarsson
> <jonathan.alvars...@gmail.com> wrote:
> On Thu, Oct 3, 2013 at 1:38 PM, Rajarshi Guha <rajarshi.g...@gmail.com> wrote:
> > I seem to recall some discussions regarding circular fingerprints and that
> > somebody (at AZ?) was in the process of implementing them. Are there any
> > updates on this? I don't see anything in the CDK Nightly docs
>
> Hi.
>
> It could be the signatures fingerprint. Those are not what would be
> viewed as classic circular fingerprints but nevertheless they could be
> what you are thinking of and I was working together with some people
> at AZ when I implemented them. There is a bit version and a count
> version and they can be found in the 1.5 branch as far as I know.
>
> --
> // Jonathan
>
> Ps. Thanks Egon for pinging me about this.
>
>
>
> --
> Rajarshi Guha | http://blog.rguha.net
> NIH Center for Advancing Translational Science
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