Dear All,
I've been using OpenBabel's FP2 fingerprint to calculate a ligand profile
for each of my proteins, but I've run into a snag and want to confirm my
understanding. To my knowledge, the FP2 fingerprint is path-based in that
fragments up to 7 atoms long are recorded. What I don't understand is how
these are set in the hexadecimal string returned, as follows:
#### Command ####
babel ligand.sdf -ofpt
#### Output ####
00002000438010092010010814010e000000100080000000020000040200300400000180100908c0092000004001800080009802202020002100048100000008000240080200000006082040104202018002010038258410100000218350011800010000c000000000004000900000400c00430000060003200c000080002600
After converting this 256-bit hex to a 1,024-bit binary, what do all the
1's and 0's mean? Do each of the 1's and 0's refer to a fragment or does
the hex value actually refer to one thing? The reason why I ask is because
I am afraid that there is a possibility I may not be able to use this for
fingerprint profile construction because the bits will not be comparable
one-to-one.
Any help would be greatly appreciated. Thanks!
--
Wallace Chan
PhD Candidate
Zhang Lab
Department of Biological Chemistry
University of Michigan
walla...@umich.edu
------------------------------------------------------------------------------
Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server
from Actuate! Instantly Supercharge Your Business Reports and Dashboards
with Interactivity, Sharing, Native Excel Exports, App Integration & more
Get technology previously reserved for billion-dollar corporations, FREE
http://pubads.g.doubleclick.net/gampad/clk?id=157005751&iu=/4140/ostg.clktrk
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
