Crystallography - Uploaded Scripts

CCDC Checked Script Thread Script Author Creation Date
 xiwen.py finding covalently bonded clusters in crystal structures [CCDC Staff] June 22 2017
 dimensionality.py finding covalently bonded clusters in crystal structures June 22 2017
 test_afuwee.py Problem with kekulize() of AFUWEE Anonymous September 21 2016
 most_elements_forum_cjed150518.py How many different element types in a structure? May 24 2018
 similarity_search_from_sdf.py Script to run a CSD similarity search from a .sdf file [CCDC Staff] July 02 2015
 mogul_data.py Script to generate Mogul data from for a series of compounds July 06 2015
 cellcheck.py Script to perform a 'CellCheck' reduced cell search from the currently viewed entry in Mercury [CCDC Staff] July 20 2015
 filter_rcs_search.py Deeper Crystal Search Configuration [CCDC Staff] March 09 2017
 WYPT.py Script to check your structure prior to publication (from 2016 Spring BCA & 2016 ACA meetings) July 26 2016

Terms of UsePrivacy Policy