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. > 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
