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 @classmethod def preset(cls): yield cls(False) yield cls(True) def __str__(self): return 'WPol' if self._polarity else 'WPath'
[docs] 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