On Friday 07 November 2003 09:41, Miguel wrote: > > I remember that I > > used once SwissProt to align two molecules and this program ownes a > > wonderful feature called "magic fit", which auto-align two models. > > I am currently working on a 3d least-squares-fit to find the axis center > of SHEET and HELIX structures. I am wondering if some variant of this > might be useful to implement the 'magic fit'. Any ideas?
Not sure what the 'magic fit' does... but another approach is to do singular value decomposition on the coordinates for both structures... the assumption is, and it seems to work, is that when the structures are similar, the eigen vectors will correspond... The nice thing about this approach is, that it does not require that the atoms need to be equal in count. Egon -- PhD Molecular Representation in Chemometrics Laboratory of Analytical Chemistry http://www-cac.sci.kun.nl/people/egonw.html ------------------------------------------------------- This SF.net email is sponsored by: SF.net Giveback Program. Does SourceForge.net help you be more productive? Does it help you create better code? SHARE THE LOVE, and help us help YOU! Click Here: http://sourceforge.net/donate/ _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
