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
