I am currently working on a research project, where I need to process quite large amount of .cif files to remove both free solvent molecules and part of the bound solvent molecules (defined) to further use the "modified" crystallographic data for set of theoretical calculations. I am guessing that such procedure requires modeling of a "grid" and then initially sorting components by their weight (lighter matrix should be related to the non-bound solvent molecules). However, this has turned out to be a very daunting task for me to achieve.

Maybe someone has already done something similar or at least can provide some ideas to deal with the task at hand?

Any help would be much appreciated!



It's a late reply, but check out python scripts here, written by someone else:



If you found another solution, I would appreciate if you could share it, because those scripts give a bit unexpected results sometimes (10% cases for me. Or maybe I just haven't figured out how to use them properly yet).



Bulat Gabidullin

CMCF, Canadian Light Source

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