Chiralities in refmac dictionaries are local just like in smile
strings. You can of course put atoms by their priorities then
you will have correspondence to R/S assignments. However you do not
have to do it.
In many case I find it useful to put chirality 'both' and then refine
against this dictionary. This way you can handle severla stereoisomers
(configurations) with the same dictionary.
Regards
Garib
On 20 Mar 2007, at 00:49, Vu Thai wrote:
thanks for the link. I had already seen it and was using it to
assign my
chirality. I guess I should clarify my question. In sketcher,
does one
input the highest priority neighbor first, then the second, and
finally the
third? The sketcher GUI has three columns list: B/3, F/4, & 1/5.
Do these
columns have any significance?
Vu
On Mon, 19 Mar 2007 15:35:43 -0700, Dale Tronrud
<[EMAIL PROTECTED]>
wrote:
Garib has documentation on his website that I presume matches
what is
required by sketcher. It can be found at
http://www.ysbl.york.ac.uk/~garib/refmac/docs/theory/chiral.html
(I did a Google of "ccp4 chiral" to find it.)
Dale Tronrud
Vu Thai wrote:
Hi All,
I was wondering how to properly define the stereochemistry for a
new ligand
in sketcher. In the sketcher interface there are three columns
after the
stereochem sign option. I would assume that the order in which
you enter
the chiral neighbors would effect the sign that you choose for your
stereochemistry. Does any one know how sketcher reads these
three columns
to determine the stereochemsitry?
Thanks in advance for your help.
Cheers,
Vu
