Source code for mordred.WienerIndex

from ._base import Descriptor
from ._graph_matrix import DistanceMatrix

__all__ = ("WienerIndex",)


[docs]class WienerIndex(Descriptor): r"""Wiener index. :type polarity: bool :param polarity: use polarity Wiener index """ __slots__ = ("_polarity",) explicit_hydrogens = False
[docs] def description(self): return "Wiener {}index".format( "polarity " if self._polarity else "", )
@classmethod def preset(cls): yield cls(False) yield cls(True) def __str__(self): return "WPol" if self._polarity else "WPath" def parameters(self): return self._polarity, def __init__(self, polarity=False): self._polarity = polarity def dependencies(self): return {"D": DistanceMatrix(self.explicit_hydrogens)} def calculate(self, D): if self._polarity: return int(0.5 * (D == 3).sum()) else: return int(0.5 * D.sum()) rtype = int