On 28/03/2015 15:47, Ian Tickle wrote:
On 27 March 2015 at 19:16, Paul Emsley <[email protected]
<mailto:[email protected]>> wrote:
There might be a python version of these available from the
Molprobity server. It should be straightforward for them to make
it if not.
OK after some digging in the MP distribution (i.e. find/xargs/grep) I
found that if you use 'multichart-cluster-coot' instead of
'multichart-coot' (same usage) you get both Scheme and Python scripts
and the Python one works in WinCoot!
Not sure what the 'cluster' part refers to though (and Google throws
no light on it).
Instead of the default (per residue?) mode of molprobity output, the
problems are gathered into regions, e.g. the CB deviation of residue A6
is related to (caused by?) the 'low probability' rotamer of residue A67.
Paul.
