Skip to content

Get fingerprints and chemical representations 🧪⚗️🧪

Compare
Choose a tag to compare
@cthoyt cthoyt released this 14 Jan 08:41

New Functions

  • chembl_downloader.download_fps downloads the pre-computed Morgan fingerprint file
  • chembl_downloader.download_chemreps downloads the chembl-smiles-inchi-inchikey map
  • chembl_downloader.get_chemreps_df builds on chembl_downloader.download_chemreps and loads them in a pandas dataframe

Misc

  • Add isort to code quality checking
  • Enable many functions with return_version to make a tuple with the version, which is useful if you're having it infer the latest version.