On Thu, Jul 22, 2010 at 3:58 PM, Noel O'Boyle <baoille...@gmail.com> wrote: > Hello Tim, > > I've just been checking OBAlign in trunk and writing the doxygen docs. > > There's just one missing feature - would it be possible for you to > alter the isomorphism mapper so that it can take an OBBitVec as a > mask?
Yes, I had planned this but haven't done this yet. I'll add a SetQueriedMask method. > It's not usual to include the hydrogens in the calculate of the RMSD, > so I would like to be able to pass an OBBitVec to the mapper that > would just include the heavy atoms. Naturally, this should also speed > up the mapping in the general case. Correct. Are you back from your holiday? Tim > - Noel > ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
