requires_h_depleted() - Code Metrics - Inspection of "removed spoilers from descriptors __init__" - richlewis42/scikit-chem - Measure and Improve Code Quality continuously with Scrutinizer

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by Rich

created 2016-08-30 21:46 UTC

requires_h_depleted() B

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c	2
b	0
f	0
dl	0
loc	23
rs	8.7972
cc	4

#! /usr/bin/env python
#
# Copyright (C) 2016 Rich Lewis <[email protected]>
# License: 3-clause BSD

"""
# skchem.features.descriptors.decorators

Decorators for descriptors in scikit-chem.
"""
import inspect
from functools import wraps
from collections import OrderedDict, defaultdict

import numpy as np
from rdkit.Chem.rdmolops import GetDistanceMatrix, GetAdjacencyMatrix


def requires_h_depleted(func):

    """ Decorate a function that requires an h-depleted graph.

    This will check if the molecule argument is h-depleted, and will
    memoize a depleted version if it is not, and pass it to the func.


    """

    @wraps(func)
    def inner(mol, *args, **kwargs):

        # if is already h depleted
        if (mol.atoms.atomic_number == 1).sum() == 0:
            return func(mol, *args, **kwargs)

        if not hasattr(mol, '_h_depleted'):
            mol._h_depleted = mol.remove_hs()

        return func(mol._h_depleted, *args, **kwargs)

    return inner


def requires_h_filled(func):

    """ Decorate a function that requires a h-filled graph.

    This will check if the molecule argument is h-filled, and will
    memoize a filled version if it is not, and pass it to the func.

     Note:
        This decorator should be used first if in combination with dMat etc.

     """

    @wraps(func)
    def inner(mol, *args, **kwargs):
        # if is already h enriched
        if mol.atoms.n_total_hs.sum() == 0:
            return func(mol, *args, **kwargs)

        # if not, memoize the enriched one and pass it
        if not hasattr(mol, '_h_enriched'):
            mol._h_enriched = mol.add_hs()

        return func(mol._h_enriched, *args, **kwargs)

    return inner


class Cache(object):

    """ Function cache."""

    def __init__(self):
        self.cached = {}

    def __call__(self, func):

        """ Create a decorator to identify a function as returning a cached
        value.

        This can be used for objects  that are nontrivial to generate, but
        are used by many functions.
        """

        name = func.__name__

        # get the key word arguments and the default values of the function
        kwds = OrderedDict((k, v.default) for k, v in
                           inspect.signature(func).parameters.items()
                           if v.default != inspect._empty)

        @wraps(func)
        def inner(mol, *args, force=False, **kwargs):


            self.setup_cache(mol)

            # get the full set of keywords to use, including defaults
            kwds.update(kwargs)
            kw_to_save = tuple(sorted(kwds.items()))

            # call function if it hasn't already been called
            # with required arguments, or if told to.
            if force or name not in self.cached.keys() or \
                    kw_to_save not in mol.cache.get(name, {}).keys():

                res = func(mol, *args, **kwargs)

                # cache the value with the args used.
                mol.cache[name].update({kw_to_save: res})

            # return the cached value
            return mol.cache[name][kw_to_save]

        self.cached[name] = inner, tuple(kwds.keys())

        return inner

    def inject(self, *args_to_inject):

        """ Create a decorator that will inject cached values as arguments.

        Args:
            args (list<str>):
                A list of cachable requirements for this function.
        """

        def outer(func):

            # extract the defaults for the func
            kwds = OrderedDict((k, v.default) for k, v in
                               inspect.signature(func).parameters.items()
                               if v.default != inspect._empty)

            @wraps(func)
            def inner(mol, *args, **kwargs):

                # augment with the keywords from the function
                kwds.update(kwargs)

                self.setup_cache(mol)

                # look up cached values, or produce them if not.
                # inject the cached values

                args_supp = ()

                for arg in args_to_inject:
                    # lookup function to inject
                    inj_func, params = self.cached[arg.__name__]

                    # get the kwargs required
                    inj_kwargs = {param: kwds[param] for param in params
                                  if param in kwds.keys()}

                    # get a hashable representation of the kwargs
                    immut = tuple(sorted(inj_kwargs.items()))

                    # retrieve the cached result (or None if not yet cached)
                    res = mol.cache.get(arg.__name__, {}).get(immut, None)

                    # calculate and cache result
                    if res is None:
                        res = inj_func(mol, **inj_kwargs)

                    # add to injected args
                    args_supp += (res,)

                # put injected args at start of arg list
                args = args_supp + args

                return func(mol, *args, **kwargs)

            return inner

        return outer

    @staticmethod
    def setup_cache(mol):

        """ Set up a cache on e.g. a `Mol`. """

        if not hasattr(mol, 'cache'):
            mol.cache = defaultdict(dict)

    @staticmethod
    def teardown_cache(mol):

        """ Tear down a cache on e.g. a `Mol`. """

        if hasattr(mol, 'cache'):
            del mol.cache

cache = Cache()


1			#! /usr/bin/env python
2			#
3			# Copyright (C) 2016 Rich Lewis <[email protected]>
4			# License: 3-clause BSD
5
6			"""
7			# skchem.features.descriptors.decorators
8
9			Decorators for descriptors in scikit-chem.
10			"""
11			import inspect
12			from functools import wraps
13			from collections import OrderedDict, defaultdict
14
15			import numpy as np
16			from rdkit.Chem.rdmolops import GetDistanceMatrix, GetAdjacencyMatrix
17
18
19			def requires_h_depleted(func):
20
21			""" Decorate a function that requires an h-depleted graph.
22
23			This will check if the molecule argument is h-depleted, and will
24			memoize a depleted version if it is not, and pass it to the func.
25
26
27			"""
28
29			@wraps(func)
30			def inner(mol, args, *kwargs):
31
32			# if is already h depleted
33			if (mol.atoms.atomic_number == 1).sum() == 0:
34			return func(mol, args, *kwargs)
35
36			if not hasattr(mol, '_h_depleted'):
37			mol._h_depleted = mol.remove_hs()
38
39			return func(mol._h_depleted, args, *kwargs)
40
41			return inner
42
43
44			def requires_h_filled(func):
45
46			""" Decorate a function that requires a h-filled graph.
47
48			This will check if the molecule argument is h-filled, and will
49			memoize a filled version if it is not, and pass it to the func.
50
51			Note:
52			This decorator should be used first if in combination with dMat etc.
53
54			"""
55
56			@wraps(func)
57			def inner(mol, args, *kwargs):
58			# if is already h enriched
59			if mol.atoms.n_total_hs.sum() == 0:
60			return func(mol, args, *kwargs)
61
62			# if not, memoize the enriched one and pass it
63			if not hasattr(mol, '_h_enriched'):
64			mol._h_enriched = mol.add_hs()
65
66			return func(mol._h_enriched, args, *kwargs)
67
68			return inner
69
70
71			class Cache(object):
72
73			""" Function cache."""
74
75			def __init__(self):
76			self.cached = {}
77
78			def __call__(self, func):
79
80			""" Create a decorator to identify a function as returning a cached
81			value.
82
83			This can be used for objects that are nontrivial to generate, but
84			are used by many functions.
85			"""
86
87			name = func.__name__
88
89			# get the key word arguments and the default values of the function
90			kwds = OrderedDict((k, v.default) for k, v in
91			inspect.signature(func).parameters.items()
92			if v.default != inspect._empty)
93
94			@wraps(func)
95			def inner(mol, args, force=False, *kwargs):
			0 ignored issues – show introduced 2016-08-30 21:40 UTC by Report Bug Copy Issue Report invalid syntax Loading history...
96
97			self.setup_cache(mol)
98
99			# get the full set of keywords to use, including defaults
100			kwds.update(kwargs)
101			kw_to_save = tuple(sorted(kwds.items()))
102
103			# call function if it hasn't already been called
104			# with required arguments, or if told to.
105			if force or name not in self.cached.keys() or \
106			kw_to_save not in mol.cache.get(name, {}).keys():
107
108			res = func(mol, args, *kwargs)
109
110			# cache the value with the args used.
111			mol.cache[name].update({kw_to_save: res})
112
113			# return the cached value
114			return mol.cache[name][kw_to_save]
115
116			self.cached[name] = inner, tuple(kwds.keys())
117
118			return inner
119
120			def inject(self, *args_to_inject):
121
122			""" Create a decorator that will inject cached values as arguments.
123
124			Args:
125			args (list<str>):
126			A list of cachable requirements for this function.
127			"""
128
129			def outer(func):
130
131			# extract the defaults for the func
132			kwds = OrderedDict((k, v.default) for k, v in
133			inspect.signature(func).parameters.items()
134			if v.default != inspect._empty)
135
136			@wraps(func)
137			def inner(mol, args, *kwargs):
138
139			# augment with the keywords from the function
140			kwds.update(kwargs)
141
142			self.setup_cache(mol)
143
144			# look up cached values, or produce them if not.
145			# inject the cached values
146
147			args_supp = ()
148
149			for arg in args_to_inject:
150			# lookup function to inject
151			inj_func, params = self.cached[arg.__name__]
152
153			# get the kwargs required
154			inj_kwargs = {param: kwds[param] for param in params
155			if param in kwds.keys()}
156
157			# get a hashable representation of the kwargs
158			immut = tuple(sorted(inj_kwargs.items()))
159
160			# retrieve the cached result (or None if not yet cached)
161			res = mol.cache.get(arg.__name__, {}).get(immut, None)
162
163			# calculate and cache result
164			if res is None:
165			res = inj_func(mol, **inj_kwargs)
166
167			# add to injected args
168			args_supp += (res,)
169
170			# put injected args at start of arg list
171			args = args_supp + args
172
173			return func(mol, args, *kwargs)
174
175			return inner
176
177			return outer
178
179			@staticmethod
180			def setup_cache(mol):
181
182			""" Set up a cache on e.g. a `Mol`. """
183
184			if not hasattr(mol, 'cache'):
185			mol.cache = defaultdict(dict)
186
187			@staticmethod
188			def teardown_cache(mol):
189
190			""" Tear down a cache on e.g. a `Mol`. """
191
192			if hasattr(mol, 'cache'):
193			del mol.cache
194
195			cache = Cache()
196

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