I've never tried it. What would be the motivation for doing so? This would, in
general, increase similarity values for molecules, but it will also likely
leads to more bit collisions in the fingerprints.
Academic interest mainly. I wonder whether the distribution of similarities
would just shift so everything was more similar or whether you'd find a more
interesting change in the similarity distribution. I highly doubt however that
it would improve retrieval rate in a virtual screen.
Best,
Nick
Nicholas C. Firth | PhD Student | Cancer Therapeutics
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[cid:image001.gif@01CE053D.51D3C4E0]
On 21 Jul 2014, at 04:28, Greg Landrum
<greg.land...@gmail.com<mailto:greg.land...@gmail.com>> wrote:
On Thu, Jul 17, 2014 at 10:04 AM, Nicholas Firth
<nicholas.fi...@icr.ac.uk<mailto:nicholas.fi...@icr.ac.uk>> wrote:
Thanks Greg,
That's exactly what I needed.
Excellent.
I now have a question though, using modulo arithmetic means each environment
only sets one bit in the FP (checking the code this looks true). Is there a
reason why we only set a single bit with each environment? I mean we in the
greater sense, has anyone ever looked at denser Morgan FP's (with a fixed
radius)?
I've never tried it. What would be the motivation for doing so? This would, in
general, increase similarity values for molecules, but it will also likely
leads to more bit collisions in the fingerprints.
-greg
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