Dear Bing,
My best guess is that these are artefacts due to the increased noise level at
special positions (in your case a sixfold increase - see for example:
http://scripts.iucr.org/cgi-bin/paper?S0365110X66000264).
I agree with your assessment that it is best to leave such peaks unmodelled
u
On Thu, 7 Aug 2014, Oliver Clarke wrote:
Dear all,
Apologies for the non-CCP4 related post, but does anyone know where the
HOLE program for mapping the conduction pathways of ion channels may be
obtained from these days? Preferably in a form that may be run on Mac or
Linux systems.
It no l
Hi Jürgen,
Thanks! I didn't think of this. It will be quite easy this way.
regards,
harsh
On Mon, Aug 11, 2014 at 8:17 PM, Jurgen Bosch wrote:
> you can do this via SMILES and your own script in any flavor and then use
> your preferred program afterwards.
> Jürgen
>
> ..
you can do this via SMILES and your own script in any flavor and then use your
preferred program afterwards.
Jürgen
..
Jürgen Bosch
Johns Hopkins University
Bloomberg School of Public Health
Department of Biochemistry & Molecular Biology
Johns Hopkins Malaria Research Institut
Dear all,
I have a small organic molecule with three functional groups. I also have
another list of functional groups. I want to generate all possible
combinations of the molecule and any of the three functional groups from
the list.
Does anybody know a program that performs this task and writes al
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