Fri., Feb. 26th 2010
EBI
Dear all,
I've already replied privately to several people who replied when I first posted th question, but did
not set the record-clear for
the whole community and I do apologize.
What I have is two or more 3D structures, not protein, similar in their 3D but equivalent atoms don't
have the same atom-name. I thought
that in order to rename equivalent atoms automatically I needed to 3D fit
the two structures first. Adel Golovin of PDBeMOTIF fame (http://www.ebi.ac.uk/pdbe-site/pdbemotif)
has pointed out that for the automatic atom renaming process all I needed was 2D-fitting via
2D-graph isomorphism routine which he could provide. Once all structures in a given set have the same
atom names, 3D-fitting is doable using numerous software/utilities.
Thanks again for the replies, especially to Pavel Afonine (phenix)
with whom I had a lengthy exchange.
CCP4-board is one of the best...
Thanks again
Miri
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