It sounds like something the CCDC software might do?
Eleanor
DISTANG will do it for pdb input
Kristof Van Hecke wrote:
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, the listing should allow to construct a distribution
diagram for each atom-atom distance.
I already played a bit with Vista en Mercury (CCDC), but to my
knowledge it's not possible to include such 'environment' distances...
Thanks a lot
Kristof
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Kristof Van Hecke, PhD
Biomoleculaire Architectuur
Celestijnenlaan 200 F
B-3001 Heverlee (Leuven)
Tel: +32(0)16327477
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