Supporting data for "Leveraging General Molecular Fragments to Expand the Design Space of Metal-Organic Polyhedra"

Data supporting the article "Leveraging General Molecular Fragments to Expand the Design Space of Metal-Organic Polyhedra" Contents: codes/1_ChEMBL_filter filter applied to the ChEMBL36 dataset codes/2_fragment generates and analyses fragments from the filtered dataset codes/3_CBU_enumeration enumerates the CBU based on defined templates and the fragment library codes/4_genetic_algorithm performs GA optimisation of drug delivery MOP host for ciprofloxacin codes/notebooks demonstrates the fragmentation workflow codes/twa the source code for the twa package used data/1_fragments the fragment library used as .mol files data/2_CBU_enumeration SMILES of the enumerated CBU dataset data/3_genetic_algorithm results from the GA optimisation of drug delivery MOP host for ciprofloxacin data/plotting code and data for creating the plots presented in the manuscript