bonafide

These are the public methods of BONAFIDE’s AtomBondFeaturizer class. For the full documentation, please refer to bonafide package.

• AtomBondFeaturizer
  • AtomBondFeaturizer
    • AtomBondFeaturizer.add_custom_featurizer()
    • AtomBondFeaturizer.attach_electronic_structure()
    • AtomBondFeaturizer.attach_energy()
    • AtomBondFeaturizer.attach_smiles()
    • AtomBondFeaturizer.calculate_electronic_structure()
    • AtomBondFeaturizer.clear_atom_feature_cache()
    • AtomBondFeaturizer.clear_bond_feature_cache()
    • AtomBondFeaturizer.determine_bonds()
    • AtomBondFeaturizer.featurize_atoms()
    • AtomBondFeaturizer.featurize_bonds()
    • AtomBondFeaturizer.list_atom_features()
    • AtomBondFeaturizer.list_bond_features()
    • AtomBondFeaturizer.print_options()
    • AtomBondFeaturizer.read_input()
    • AtomBondFeaturizer.return_atom_features()
    • AtomBondFeaturizer.return_bond_features()
    • AtomBondFeaturizer.set_charge()
    • AtomBondFeaturizer.set_multiplicity()
    • AtomBondFeaturizer.set_options()
    • AtomBondFeaturizer.show_molecule()