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. 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
