This record contains all ligand structures (xyz) and features (csv) used in the manuscript 'Reaction-agnostic featurization of bidentate ligands for Bayesian ridge regression of enantioselectivity'.

It contains:

  • This README;
  • Compressed tar.gz files containing xyz molecular structure files;
  • Compressed json.gz files containing json files for visualisation with Chemiscope, which can be uploaded to https://chemiscope.org/ for visualisation;
  • csv files containing properties and descriptor values;
  • Jupyter notebook that generates the Chemiscope json files from the csv and xyz file.