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graphchem.preprocessing.bond_to_str

prepare to tokenize a bond's attributes by constructing a unique string

Parameters:

Name Type Description Default
bond rdkit.Chem.Bond

bond to tokenize

 required

Returns:

Name Type Description
str str

bond properties
Source code in graphchem/preprocessing/features.py 
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def bond_to_str(bond: 'rdkit.Chem.Bond') -> str:
    """ prepare to tokenize a bond's attributes by constructing a unique string

    Args:
        bond (rdkit.Chem.Bond): bond to tokenize

    Returns:
        str: bond properties
    """

    return str((
        bond.GetBondType(),
        bond.GetIsConjugated(),
        bond.GetStereo(),
        get_ring_size(bond),
        [sorted([bond.GetBeginAtom().GetSymbol(),
                 bond.GetEndAtom().GetSymbol()])]
    ))