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? 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. - 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
