[ccp4bb] program for distribution of distances
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 -- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 -- Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
Re: [ccp4bb] program for distribution of distances
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 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 -- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 -- Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm Harry -- Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills Road, Cambridge, CB2 2QH
Re: [ccp4bb] program for distribution of distances
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 the much more recent Microsoft program with the same name). George Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-2582 On Tue, 24 Jun 2008, harry powell wrote: 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 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 -- Kristof Van Hecke, PhD Biomoleculaire Architectuur Celestijnenlaan 200 F B-3001 Heverlee (Leuven) Tel: +32(0)16327477 -- Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm Harry -- Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills Road, Cambridge, CB2 2QH
