Digital Design and Discovery of Biological Metal-Organic Frameworks for Gas Signaling

This repository contains the structures, features and compositions of Bio-hMOFs database. Fragments and Composition: Contains the building block fragments used to generate the Bio-hMOFs. Structures-CIFs: Contains the structures of Bio-hMOFs Geometric and RACs: Contains the geomtric and RACs features of Bio-hMOFs Adsorption Capacity: Contains the adsorption uptake of NO and CO adsorption simulated under 298K under 1 bar and 10 bar. Mechanical Properties; Computed mechanical properties