import numpy as np
from ._base import Descriptor
from ._common import AdjacencyMatrix as A
from ._matrix_attributes import get_method, methods
[docs]class AdjacencyMatrix(Descriptor):
r"""adjacency matrix descriptor.
:type type: :py:class:`str`
:param type: :ref:`matrix_aggregating_methods`
"""
explicit_hydrogens = False
@classmethod
def preset(cls):
return map(cls, methods)
def __str__(self):
return '{}_A'.format(self._type.__name__)
__slots__ = ('_type',)
def __reduce_ex__(self, version):
return self.__class__, (self._type,)
def __init__(self, type='SpMax'):
self._type = get_method(type)
def dependencies(self):
return dict(
result=self._type(
A(self.explicit_hydrogens),
self.explicit_hydrogens,
self.gasteiger_charges,
self.kekulize,
)
)
def calculate(self, mol, result):
return result
rtype = float