Source code for mordred.MoeType

from rdkit.Chem import MolSurf
from rdkit.Chem.EState import EState_VSA as RDKit_EState_VSA

from ._base import Descriptor

__all__ = ("LabuteASA", "PEOE_VSA", "SMR_VSA", "SlogP_VSA", "EState_VSA", "VSA_EState")


[docs] class LabuteASA(Descriptor): r"""Labute's Approximate Surface Area descriptor(rdkit wrapper).""" since = "1.0.0" __slots__ = () explicit_hydrogens = False
[docs] def description(self): return "Labute's Approximate Surface Area"
@classmethod def preset(cls, version): yield cls() def __str__(self): return self.__class__.__name__ def parameters(self): return () def calculate(self): return MolSurf.LabuteASA(self.mol) rtype = float
class MoeTypeBase(Descriptor): __slots__ = ("_k",) explicit_hydrogens = False _module = MolSurf @classmethod def preset(cls, version): return map(cls, range(1, cls.k_max)) def description(self): return self._fn.__doc__ @property def _fn(self): return getattr(self._module, str(self)) def __str__(self): return self.__class__.__name__ + str(self._k) def parameters(self): return (self._k,) def __init__(self, k=1): assert 1 <= k <= self.k_max self._k = k def calculate(self): return self._fn(self.mol) rtype = float
[docs] class PEOE_VSA(MoeTypeBase): r"""MOE type descriptors using gasteiger charge and surface area contribution(rdkit wrapper). :type k: int :param k: (:math:`1 <= k <= k_{\rm max}`) """ since = "1.0.0" __slots__ = () k_max = 14
[docs] class SMR_VSA(MoeTypeBase): r"""MOE type descriptors using Wildman-Crippen MR and surface area contribution(rdkit wrapper). :type k: int :param k: (:math:`1 <= k <= k_{\rm max}`) """ since = "1.0.0" __slots__ = () k_max = 10
[docs] class SlogP_VSA(MoeTypeBase): r"""MOE type descriptors using Wildman-Crippen LogP and surface area contribution(rdkit wrapper). :type k: int :param k: (:math:`1 <= k <= k_{\rm max}`) """ since = "1.0.0" __slots__ = () k_max = 12
[docs] class EState_VSA(MoeTypeBase): r"""MOE type descriptors using EState indices and surface area contribution(rdkit wrapper). :type k: int :param k: (:math:`1 <= k <= k_{\rm max}`) """ since = "1.0.0" __slots__ = () _module = RDKit_EState_VSA k_max = 11
[docs] class VSA_EState(MoeTypeBase): r"""MOE type descriptors using EState indices and surface area contribution(rdkit wrapper). :type k: int :param k: (:math:`1 <= k <= k_{\rm max}`) """ since = "1.0.0" __slots__ = () _module = RDKit_EState_VSA k_max = 10