Dear all,
I apologize for the off-topic question.
I'm looking for some software that is able to read in (small
molecule) structure files (e.g. .pdb, .cif,..)
and subsequently outputs a listing of bond lengths AND 'environment'
distances for each atom within a certain radius.
Additionally,
Hi
SHELX should be able to do this if you convert your co-ordinates into
the appropriate format...
On 24 Jun 2008, at 12:30, Eleanor Dodson wrote:
It sounds like something the CCDC software might do?
Eleanor
DISTANG will do it for pdb input
Kristof Van Hecke wrote:
Dear all,
I
There is a program called XP in the Bruker SHELXTL system that
(amongst many other things) does precisely that (use the ENVI
instruction) taking symmetry equivalents into account. I suggest
that you find the nearest small-molecule crytallographer, maybe
she/he has XP (which has no relation to
