The second script “SI_MOF_solvent_remover.py” works in a similar way via the command line. This command line script has a couple of extra features – mainly the ability to be run over multiple structures from a CSD refcode list. A refcode list can be generated from ConQuest; once a search has been run the results can be exported via File > Export Entries as… and selecting the option “Refcode: CSD entry identifier list. This file is simply a list of the CSD refcodes and is stored as a .gcd format.
A second option is the ability to choose a list of solvents to remove from a framework (the default is the CCDC list that comes with the standard CSD installation). This solvent list should be in mol2 format. There is also an option to simply remove any monodentate entity from a framework. It should be stressed that the analysis carried out as part of the above paper only used these scripts on selected subsets of MOF entries where solvent removal would be chemically reasonable – although the scripts will in theory work on any metal-containing structure.
Hopefully the scripts may be of wider interest too – the ability to manipulate a structure and output a modified cif could potentially be useful in other projects.