schemist

• schemist package
  • Submodules
  • schemist.cleaning module
    • clean_selfies()
    • clean_smiles()
    • sanitize_smiles_to_mol()
  • schemist.cli module
    • main()
  • schemist.collating module
    • collate_inventory()
    • collate_inventory_from_file()
    • deduplicate()
    • deduplicate_file()
  • schemist.converting module
    • convert_string_representation()
    • mini_helm2helm()
  • schemist.features module
    • calculate_2d_features()
    • calculate_3d_features()
    • calculate_feature()
    • calculate_fingerprints()
    • smiles_to_3d()
  • schemist.generating module
    • all_peptides_in_length_range()
    • all_peptides_of_one_length()
    • random()
    • react()
    • sample_peptides_in_length_range()
  • schemist.io module
    • read_sdf()
    • read_weird_xml()
  • schemist.rest_lookup module
  • schemist.splitting module
    • random()
    • split()
    • split_random()
    • split_scaffold()
  • schemist.tables module
    • assign_groups()
    • cleaner()
    • converter()
    • featurizer()
    • reactor()
    • splitter()
  • schemist.typing module
    • DataSplits
      • DataSplits.test
      • DataSplits.train
      • DataSplits.validation
  • schemist.utils module
  • Module contents