On 05/06/15 14:50, Sheriff, Steven wrote:
At BMS we do many hundreds of structures a year with ligands and we
assign the same, already assigned, three-letter code for all of our
ligands (unless we have two or more different ligands in a single
structure...)
(I have plans to improve Coot in this regard.)
And now to answer Lau Sze Yi at last:
On 05/06/15 09:16, Lau Sze Yi (SIgN) wrote:
What is the proper way of generating 3-letter code for a new ligand?
If you compile your (pre-release) coot (r5754 or later) with CCP4 SRS
enabled, then you can use the command:
$ coot.available-comp-id <code-head>
e.g.
$ coot.available-comp-id CC
CCF CCJ CCW CC6 CC9
I'd recommend a non-numeric 2-letter code head to reduce the chance of
picking a code that is already (or will shortly be) pending release.
Paul.
