Source code for mordred._bertz_ct

import rdkit.Chem.GraphDescriptors as RDKit

from ._base import Descriptor
from ._common import DistanceMatrix


class BertzCT(Descriptor):
    r"""Bertz CT descriptor(rdkit wrapper)."""

    explicit_hydrogens = False

    @classmethod
    def preset(cls):
        yield cls()

    def __str__(self):
        return 'BertzCT'

    def __reduce_ex__(self, version):
        return self.__class__, ()

    def dependencies(self):
        return dict(D=DistanceMatrix(self.explicit_hydrogens))

    def calculate(self, mol, D):
        return float(RDKit.BertzCT(mol, dMat=D))

    rtype = float