Structures and data for minimalistic models of cage-like molecules in "Starship study"

Archives of sqlite .db files containing data of generated structures and their .mol files: aa_ligands.zip: the atomistic models of ligands used to determine toy model parameters structure_prediction_data.zip: sqlite database with data and structures from structure prediction structure_prediction_models.zip: MOL files from structure prediction scan_data.zip: sqlite database with data and structures from 2D scans scan_structures.zip: MOL files from 2D scans cage_molecule_files_XRAYorDFT.zip: MOL files of cages from XRAY or DFT sources used in atomistic_model_analysis.py