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

  • chemiscopify.ipynb: Notebook to generate Chemiscope files
  • lit_xyz.tar.gz: xyz literature ligand structures
  • csd_xyz.tar.gz: xyz CSD ligand structures
  • mc_lit.csv: literature ligand features
  • mc_csd.csv: CSD ligand features
  • mc_preds_oa.csv: OA dataset predictions
  • mc_preds_cp.csv: CP dataset predictions
  • mc_preds_cc.csv: CC dataset predictions
  • mc_preds_da_f.csv: DA dataset predictions
  • lit_ligs-chemiscope.json.gz: literature ligand chemiscope JSON
  • csd_ligs-chemiscope.json.gz: CSD ligand chemiscope JSON
  • oa_preds-chemiscope.json.gz: OA dataset chemiscope JSON
  • cp_preds-chemiscope.json.gz: CP dataset chemiscope JSON
  • cc_preds-chemiscope.json.gz: CC dataset chemiscope JSON
  • da_f_preds-chemiscope.json.gz: DA dataset chemiscope JSON
  • README.md: Read me