On 22 July 2010 15:57, Tim Vandermeersch <[email protected]> wrote: > On Thu, Jul 22, 2010 at 3:58 PM, Noel O'Boyle <[email protected]> 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.
Great. >> 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? Yes - I have obtained my Vitamin D quotient for the year :-) > 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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
