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

• README.txt: README file detailing the contents of this record.
• Data_FORMED.csv: CSV file containing the tabulated properties for the FORMED database.
• Data_dimers_selected.csv: CSV file containing the tabulated properties for the selected dimers.
• Data_dimers_predicted.csv: CSV file containing the tabulated properties (obtained with ML) for the predicted dimers.
• XYZ_FORMED.tar.gz: Compressed file with all the XYZ files of the FORMED database.
• XYZ_dimers_selected.tar.gz: Compressed file with all the XYZ files of the selected dimers.
• XYZ_dimers_predicted.tar.gz: Compressed file with all the XYZ files of the predicted dimers.
• FORMED_chemiscope.json.gz: Chemiscope file containing the properties and structures of the FORMED database.
• Dimers_selected_chemiscope.json.gz: Chemiscope file containing the properties and structures of the selected dimers.
• Dimers_predicted_chemiscope.json.gz: Chemiscope file containing the properties and structures of the predicted dimers.
• chemiscopify.ipynb: Notebook exemplifying how the provided XYZ structures and csv files can be combined to generate the Chemiscope json files.
• Data_FORMED_scored.csv: CSV file containing the tabulated properties for the FORMED database plus SMILES, canonical SMILES and SAScores and SCScores for all except 1743 molecules which could not be processed.
• Data_top_1500_dimers_scored.csv: CSV file containing the filenames, SMILES, canonical SMILES, S1-T1-based scores and SAScores and SCScores for 1500 top dimers from the generated subset except 30 molecules which could not be processed.