Source code for mordred.FragmentComplexity

from __future__ import division

from ._base import Descriptor

__all__ = ("FragmentComplexity",)


[docs] class FragmentComplexity(Descriptor): r"""fragment complexity descriptor. .. math:: {\rm fragCpx} = \left| B^2 - A^2 + A \right| + \frac{H}{100} where :math:`A` is number of atoms, :math:`B` is number of bonds, :math:`H` is number of hetero atoms References * :doi:`10.1021/ci050521b` """ since = "1.0.0" __slots__ = ()
[docs] def description(self): return "fragment complexity"
@classmethod def preset(cls, version): yield cls() explicit_hydrogens = False def parameters(self): return () def __str__(self): return "fragCpx" def calculate(self): A = self.mol.GetNumAtoms() B = self.mol.GetNumBonds() H = sum(1 for a in self.mol.GetAtoms() if a.GetAtomicNum() != 6) return abs(B ** 2 - A ** 2 + A) + H / 100 rtype = float