Hi all,
I would like to write CCP4 or .xplor maps of a potential field I have derived
myself.
I am using python and have a 3D grid of floating points. I would like to write
these out as a ccp4 or .xplor map.
Does anybody have any suggestions of functions that might be able to help me
with thi
Firslty, there is credo http://marid.bioc.cam.ac.uk/credo a database set up in
the Blundell lab, that deals with protein ligand interactions. That might be of
interest.
Second, as more general points.
I see your point Shane, I'd argue there is no great value in trying to
distinguish artefacts
Hi Mo,
One first caveat I would say - "SAR by catalogue" can be very disappointing. In
spite of the many millions of compounds available to buy, it is unlikely there
will be a nice set of SAR a) based on the chemotype you have and b) exploring
the SAR you would like to explore.
So for this re
