This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

  • Experimental_spectra.zip: Raw NMR data of the experimental spectra measured.
  • MD_snapshots.zip: PDB files containing the snapshots extracted from the MD simulations of the amorphous sample.
  • ML_shifts.zip: Numpy arrays containing the chemical shifts predicted using ShiftML2 on the MD snapshots.
  • Extracted_ftrs.zip: JSON files containing the geometric features extracted from the MD snapshots.
  • nmr_scoring.zip: JSON and Numpy files containing the scores obtained for molecular environments from the MD snapshots to match the NMR experiments.
  • Random_structures.zip: XYZ files of 8000 randomly selected molecular environments from the MD snapshots. Each environment is represented by three files, "_cen" for the central molecule, "_env" for the neighbouring molecules, and "_all" for the complete environment.
  • Selected_structures.zip: XYZ files of the 10107 NMR-selected molecular environments from the MD snapshots. Each environment is represented by three files, "_cen" for the central molecule, "_env" for the neighbouring molecules, and "_all" for the complete environment.
  • Random_structures_DFTB.zip: Input and output files of the DFTB energy computation performed on the randomly selected molecular environments.
  • Selected_structures_DFTB.zip: Input and output files of the DFTB energy computation performed on the NMR-selected molecular environments.
  • PDFs.zip: Raw data of the pairwise distribution function (PDF) measurements of the amorphous sample in Gudrun format.
  • Simulated_PDFs.zip: Numpy arrays containing the simulated pairwise distribution function (PDF) from the MD snapshots and NMR-selected molecular environments.
  • Clouds.zip: Interaction maps obtained for amorphous AZD4625
  • viz_structures.zip: XYZ and VMD files used to visualize the structure of amorphous AZD4625.
  • Libraries.zip: Python libraries necessary to run the analysis scripts.
  • Scripts.zip: Jupyter notebooks containing the Python scripts used to analyse the data.