Source code for mordred.McGowanVolume

from ._base import Descriptor
from ._atomic_property import get_mc_gowan_volume

__all__ = ("McGowanVolume",)


[docs] class McGowanVolume(Descriptor): r"""McGowan volume descriptor. References * :doi:`10.1007/BF02311772` """ since = "1.0.0" __slots__ = ()
[docs] def description(self): return "McGowan volume"
@classmethod def preset(cls, version): yield cls() def __str__(self): return "VMcGowan" def parameters(self): return () def calculate(self): a = sum(get_mc_gowan_volume(a) for a in self.mol.GetAtoms()) return a - self.mol.GetNumBonds() * 6.56 rtype = float