Source code for mordred.BertzCT

import rdkit.Chem.GraphDescriptors as RDKit

from ._base import Descriptor
from ._graph_matrix import DistanceMatrix

__all__ = ("BertzCT",)


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