Source code for mordred.SLogP

r"""Wildman-Crippen LogP/MR descriptor.

References
    * :doi:`10.1021/ci990307l`

"""
from rdkit.Chem import Crippen

from ._base import Descriptor

__all__ = ("SLogP", "SMR",)


class WildmanCrippenBase(Descriptor):
    __slots__ = ()

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

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

    def parameters(self):
        return ()

    explicit_hydrogens = False

    rtype = float


[docs]class SLogP(WildmanCrippenBase): r"""Wildman-Crippen LogP descriptor(rdkit wrapper).""" __slots__ = ()
[docs] def description(self): return "Wildman-Crippen LogP"
def calculate(self): return Crippen.MolLogP(self.mol)
[docs]class SMR(WildmanCrippenBase): r"""Wildman-Crippen MR descriptor(rdkit wrapper).""" __slots__ = ()
[docs] def description(self): return "Wildman-Crippen MR"
def calculate(self): return Crippen.MolMR(self.mol)