Thread Author Last Post Replies

finding covalently bonded clusters in crystal structures

CSD 
Xiwen Jia
Thu, 22 Jun 2017 21:36:18 GMT
Xiwen Jia
14

calculating atom distance across the unit cell boundary

CSD 
Xiwen Jia
Mon, 17 Apr 2017 13:05:34 GMT
Xiwen Jia
4

Saving Partial Coordinates Based on Search Query

ConQuest CSD 
Marc Reid
Fri, 31 Mar 2017 12:48:33 GMT
Marc Reid
2

Deeper Crystal Search Configuration

crystal search 
Dean Ottewell
Thu, 16 Mar 2017 14:15:52 GMT
Dean Ottewell
7

Solvent molecule removel from the crystallographic data

Karlis Berzins
Mon, 20 Feb 2017 17:15:20 GMT
Karlis Berzins
0

Problem with kekulize() of AFUWEE

bug 
David Cosgrove
Mon, 26 Sep 2016 07:49:43 GMT
David Cosgrove
2

Script to check your structure prior to publication (from 2016 Spring BCA & 2016 ACA meetings)

utilities crystal 
Paul Sanschagrin [CCDC Staff]
Tue, 26 Jul 2016 23:29:30 GMT
Paul Sanschagrin [CCDC Staff]
0

Changing molecular identifier

Luca Iuzzolino
Fri, 15 Jul 2016 10:06:29 GMT
Anthony Reilly [CCDC Staff]
3

Calculate Miller indices?

Adam Coleman
Mon, 20 Jun 2016 11:50:44 GMT
Anthony Reilly [CCDC Staff]
1

Finding structures that contain two molecules that are different in protonation state only

search 
Marko Rodić
Fri, 16 Oct 2015 11:02:00 GMT
Ilenia Giangreco [CCDC Staff]
1

Script to perform a 'CellCheck' reduced cell search from the currently viewed entry in Mercury

crystal search 
Dave Bardwell [CCDC Staff]
Mon, 20 Jul 2015 11:07:12 GMT
Dave Bardwell [CCDC Staff]
0

Script to generate Mogul data from for a series of compounds

conformer molecule 
Paul Sanschagrin [CCDC Staff]
Mon, 06 Jul 2015 17:36:47 GMT
Paul Sanschagrin [CCDC Staff]
0

Script to run a CSD similarity search from a .sdf file

search diagram 
Seth Wiggin [CCDC Staff]
Thu, 02 Jul 2015 09:14:46 GMT
Seth Wiggin [CCDC Staff]
0

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