Source code for mordred.BalabanJ

import rdkit.Chem.GraphDescriptors as RDKit

from ._base import Descriptor
from ._graph_matrix import DistanceMatrix

__all__ = ('BalabanJ',)


[docs]class BalabanJ(Descriptor): r"""Balaban's J index descriptor(rdkit wrapper).""" __slots__ = () explicit_hydrogens = False @classmethod def preset(cls): yield cls()
[docs] def parameters(self): return ()
def __str__(self): return self.__class__.__name__ def dependencies(self): return {'D': DistanceMatrix(self.explicit_hydrogens)} def calculate(self, D): return float(RDKit.BalabanJ(self.mol, dMat=D)) rtype = float