[Cod-dev] Tool for comparison of molecular packing

[rohlicek]

Dear COD's developers and administrators,

I am just finishing the automatic method for comparison of molecular 
packing. The automatic version of the algorithm will be released soon.
It is a part of the CrystalCMP software 
(https://sourceforge.net/projects/crystalcmp/) that you maybe know.

This software already contains semi-automatic method for comparison of 
molecular packing, where the only user's interaction is the selection of 
the central fragment to overlay. This method is already published in J. 
Appl. Cryst. (2016). 49, 2172-2183 
(https://doi.org/10.1107/S1600576716016058).
The program also contains modification of the published method that is 
using SMILES strings for the identification of the central fragment. 
Both methods are practically the same and they usually need more than 
100ms but less than 500ms to compare two crystal structures on a common 
desktop PC.
The automatic method means, that it does not need any user's interaction 
for comparison of two or more molecular packings, however, it is 
noticeable slower (4x-6x, depending on the algorithm settings).

I think, that this method could be useful also for COD database either 
as an user tool or as an internal tool for finding duplicates or crystal 
structures with similar molecular packing (e.g. solvatomorphs).

I will be glad if you find this code useful.

Best Regards,
Jan Rohlicek


Jan Rohlicek
Institute of Physics AS CR, v. v. i.
Cukrovarnicka 10/112
162 00  Prague 6
Czech Republic
+420 220 318 484