• How many different element types in a structure?

    I used this script to find a out what structure(s) in the CSD embodied the biggest variety of different elements in a single complex.  This was one of the many fun facts I wanted to discover to enable me to create a poster to publicise information about the Cambridge Structural Database (CSD) for the Dalton 2018 conference, which took place at the University of Warwick in April this year. 

    The script exemplifies how the searching capabilities of ConQuest can be extended by using the API abilities of Mercury.  It counts how many different element types there are in the main residues of the entries in the CSD that have 3D coordinates. 

    The outputs are three gcd files.  One is a refcode list of the entries with less than 2 different elements in the formula, the second is a refcode list of the entries with more than 9 different elements in the formula and the third is a count of how many entries there are with x different number of elements in the formula.

    I hope this is of interest.  Let me know any comments you may have.  Thanks.