This may help: http://baoilleach.blogspot.co.uk/2012/01/visualising-fragments-in-path-based.html
On 25 November 2014 at 20:07, Wallace Chan <walla...@umich.edu> wrote: > 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 > ------------------------------------------------------------------------------ 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
