Source code for mordred.Lipinski

from ._base import Descriptor
from .SLogP import SMR, SLogP
from .Weight import Weight
from .HydrogenBond import HBondDonor, HBondAcceptor

__all__ = ("Lipinski", "GhoseFilter")


class LipinskiLike(Descriptor):
    __slots__ = ()

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

    def parameters(self):
        return ()

    def __str__(self):
        return self.__class__.__name__

    rtype = bool


[docs] class Lipinski(LipinskiLike): r"""Lipinski rule of 5 descriptor. LogP: SLogP """ since = "1.0.0" __slots__ = ()
[docs] def description(self): return "Lipinski rule of five"
def dependencies(self): return { "HBAcc": HBondAcceptor(), "HBDon": HBondDonor(), "LogP": SLogP(), "MW": Weight(), } def calculate(self, LogP, MW, HBDon, HBAcc): return HBDon <= 5 and HBAcc <= 10 and MW <= 500 and LogP <= 5
[docs] class GhoseFilter(LipinskiLike): r"""Ghose filter descriptor. LogP, MR: SLogP, SMR """ since = "1.0.0" __slots__ = ()
[docs] def description(self): return "Ghose filter"
def dependencies(self): return {"LogP": SLogP(), "MR": SMR(), "MW": Weight()} def calculate(self, MW, LogP, MR): return ( (160 <= MW <= 480) and (20 <= self.mol.GetNumAtoms() <= 70) and (-0.4 <= LogP <= 5.6) and (40 <= MR <= 130) )