Source code for mordred.Weight

from rdkit.Chem.Descriptors import MolWt, ExactMolWt

from ._base import Descriptor

__all__ = ("Weight",)


[docs] class Weight(Descriptor): r"""molecular weight descriptor. :type averaged: bool :param averaged: averaged by number of atom """
[docs] def description(self): return "{}{}molecular weight".format( "averaged " if self._averaged else "", "exact " if self._exact else "" )
since = "1.0.0" __slots__ = ("_averaged", "_exact") explicit_hydrogens = True @classmethod def preset(cls, version): yield cls(True, False) yield cls(True, True) def __str__(self): return "{}{}MW".format( "A" if self._averaged else "", "" if self._exact else "a" ) def parameters(self): return self._exact, self._averaged def __init__(self, exact=True, averaged=False): self._averaged = averaged self._exact = exact def calculate(self): w = ExactMolWt(self.mol) if self._exact else MolWt(self.mol) if self._averaged: w /= self.mol.GetNumAtoms() return w rtype = float