Source code for mordred.VertexAdjacencyInformation

import numpy as np

from ._base import Descriptor

__all__ = ("VertexAdjacencyInformation",)


[docs] class VertexAdjacencyInformation(Descriptor): r"""vertex adjacency information descriptor. .. math:: {\rm VAdjMat} = 1 + \log_2(m) where :math:`m` is number of heavy-heavy bonds. :returns: :math:`m = 0` """ since = "1.0.0" __slots__ = ()
[docs] def description(self): return "vertex adjacency information"
@classmethod def preset(cls, version): yield cls() explicit_hydrogens = False def __str__(self): return "VAdjMat" def parameters(self): return () def calculate(self): m = sum( 1 for b in self.mol.GetBonds() if b.GetBeginAtom().GetAtomicNum() != 1 and b.GetEndAtom().GetAtomicNum() != 1 ) with self.rethrow_zerodiv(): return 1 + np.log2(m) rtype = float