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
Hi, let me start by saying I am sorry it took me so long to answer.
Rajarshi Guha wrote: ()
In the past for binary fingerprints the string version of a BitSet was
sufficient to output fp's to a file
For something like the signature fingerprint - I see it has a method
to output a bit version
lochana menikarachchi wrote: ()
Is it possible to create a custom fingerprint using CDK?
I think we need a little bit more information. At least I do. Custom
in what way did you have in mind?
--
// Jonathan
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Sounds like two different semantics of compare method; obviously both have
reasons to exist. The authors know better, but the current implementation
seems to have in mind e.g. graph algorithms, where atoms are distinct graph
nodes. The other interpretation, comparing atoms themselves is
Sounds to me like Nina provided an answer to the original question:
Joos Kiener:
is there a way to do a prescreen when using SMARTS Queries?
Try ambit.
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// Jonathan
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RSA(R) Conference 2012
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Rajarshi Guha:
There isn't a good way to do pre-screening with SMARTS queries. One
possibility is to pull out the constant portion of the SMARTS query
and use that in a fingerprint pre-screen. Take a look at
http://www.daylight.com/meetings/emug00/Sayle/substruct.html for some
other ideas on
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