This is a script to check some of the geometric and crystallographic features of a structure before publishing it (including publishing it as a CSD-Communication). It's intended to act as a complement to CheckCIF and flag features that are worth taking a second look. It was presented by CCDC's Pete Wood at the BCA Spring Meeting 2016 in Nottingham, UK and by myself (CCDC's Paul Sanschagrin) during the "Would You Publish This?" session at the 2016 ACA Conference in Denver, Colorado, USA. To use it, you must have the CSD Python API installed. Then, add a new folder to the Mercury CSD Python API menu via options, if you don't have a script folder already added there, and place the script there. We welcome feedback, criticisms, and suggestions for improvement.

Thanks,
Paul

You must be signed in to post in this forum.