Hi,
The FP2 fingerprint is a path-based hashed fingerprint. First, all paths
(i.e. no branches) up to 7 atoms in the molecule are enumerated. A
canonical value for each path is then computed (this is an integer value).
Finally these values are hashed using a prime number (1021 for the 1024 bit
FP2) and those bits are set to 1. Since there is a hashing step involved,
multiple paths can map to the same bit.
This fingerprint is the same as the one described here:
http://www.daylight.com/dayhtml/doc/theory/theory.finger.html
Tim
On Mon, Apr 1, 2013 at 11:55 AM, G P S Raghava <ragh...@imtech.res.in>wrote:
> Dear Colleagues
> We are uing open babel extensively, it is really useful software for our
> chemoinformatics work. In open babel, we are unable to understand FP2
> descriptors, we need your help. I will highly appreciate if you send URL or
> document on FP2 fingerprints (how these fingerprints are generated and
> meaning of each of 1024 bit)
>
> With Regards
>
> Raghava
> ======================================================
> # Dr G P S Raghava (FASc, FNASc), Head Bioinformatics Centre #
> # Institute of Microbial Technology, Sector-39A, Chandigarh, India #
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