Closed bergazin closed 3 years ago
As a note for the record, structure files had been generated previously (and a script for generating them was available) but they had not been deposited. Since the script required an OpenEye license, not everyone was able to use it, so we are adding the files themselves.
This PR adds input files for non-neutral microstates in mol2, sdf, and pdb file format. Code to generate microstates and create files can be found in "make_mol2_sdf_pdb_files.ipynb".