On 23/09/2010 13:18, Noel O'Boyle wrote: > On 23 September 2010 11:57, Chris Morley<c.mor...@gaseq.co.uk> wrote: >> On 22/09/2010 15:30, Noel O'Boyle wrote: >>> Hi Chris, >>> >>> Just last week I needed to be able to access the fragments generated >>> by the FP2 fingerprint. To do so, I just uncommented a debug statement >>> in finger2.cpp: >>> >>> //PrintFpt(*itr,hash); >>> >>> However, I wasn't able to figure out how to enable this through an >>> option to the fingerprint format. For example, I would like that the >>> "s" output option included these fragments in the output (this option >>> already does something similar for the other fingerprints) but I >>> couldn't quite understand how to access the option value from inside >>> finger2.cpp. >>> >>> Could you take a look at this if you have a chance? >> >> Noel >> Take a look to see if it now does what you want. > > Almost perfect - you've even already added the molecule title. There's > one small error though. It seems that the list of fragments is not > cleared between molecules in a multi-molecule file. So the list of > fragments for the final molecule contains all of the fragments for all > of the other ones.
Whoops! This initialization got moved so many times that it ended up getting lost. Now fixed, I hope. >> The detailed info is now, by default, always generated and is obtained >> from FP2 by defining a virtual DescribeBits function (-xs option in >> fpt format). >> >> This would be enough, but, as you saw, the interface with >> OBFingerprint classes is short in ways to pass info to the >> fingerprint. It would useful to be able to do this, e.g if one wanted >> to change the maximum length of the fragment. It's best to make >> interface changes now, so the existing flags interface has been made >> writeable. The only current use is to to switch off the fragment info >> production during the generation in FP2 to save a little time during >> fastsearch index generation. >> >> Chris >> >> ------------------------------------------------------------------------------ >> Start uncovering the many advantages of virtual appliances >> and start using them to simplify application deployment and >> accelerate your shift to cloud computing. >> http://p.sf.net/sfu/novell-sfdev2dev >> _______________________________________________ >> OpenBabel-Devel mailing list >> OpenBabel-Devel@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-devel >> > > ------------------------------------------------------------------------------ > Start uncovering the many advantages of virtual appliances > and start using them to simplify application deployment and > accelerate your shift to cloud computing. > http://p.sf.net/sfu/novell-sfdev2dev > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > > > > > No virus found in this incoming message. > Checked by AVG - www.avg.com > Version: 9.0.856 / Virus Database: 271.1.1/3153 - Release Date: 09/22/10 > 19:40:00 > ------------------------------------------------------------------------------ Nokia and AT&T present the 2010 Calling All Innovators-North America contest Create new apps & games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
