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

• db.zip: Database of chemical shifts and covalent environments. The database files are given in SQLite format, and are processed by the code in the "db" module of the "ProbAsn" library.
• Structs.zip: Database of crystal structures with DFTB-relaxed proton positions
• crystal_structures.zip: X-ray crystal structures and conformers used to construct the interaction maps
• candidates.zip: Sets of candidate crystal structures for AZD8329 form 4 and AZD5718
• maps_AZD8329_form1.zip: Interaction maps obtained for AZD8329 form 1
• maps_AZD8329_form4.zip: Interaction maps obtained for AZD8329 form 4
• maps_AZD5718.zip: Interaction maps obtained for AZD5718
• maps_decitabine.zip: Interaction maps obtained for decitabine
• maps_lisinopril_dihydrate.zip: Interaction maps obtained for lisinopril dihydrate
• libraries.zip: Python libraries needed to run the scripts
• scripts.zip: Scripts used to construct the interaction maps and score candidates