local_dipole_index() - Code Metrics - Inspection of "added constitutional descriptors" - richlewis42/scikit-chem - Measure and Improve Code Quality continuously with Scrutinizer

Completed

Push — master ( 360284...546a0f )

by Rich

created 2016-09-01 14:38 UTC

local_dipole_index() A

↳ Parent: Project

Complexity

Conditions

Size

Total Lines

Duplication

Lines	0
Ratio	0 %

Code Coverage

Tests	1
CRAP Score	1.125

Importance

Changes	1
Bugs	0	Features	1

Metric	Value
cc	1
c	1
b	0
f	1
dl	0
loc	5
ccs	1
cts	2
cp	0.5
crap	1.125
rs	9.4285

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

"""
# skchem.features.descriptors.charge

Charge descriptors for scikit-chem.
"""

from collections import OrderedDict

import numpy as np
# .scrutinizer.yml
before_commands:
    - sudo pip install abc # Python2
    - sudo pip3 install abc # Python3
from rdkit.Chem import rdPartialCharges
# .scrutinizer.yml
before_commands:
    - sudo pip install abc # Python2
    - sudo pip3 install abc # Python3

from .caching import cache
from .fundamentals import geometric_matrix, adjacency_matrix

# TODO: consider using population analysis for 'proper' charge indices



def hstackable(res):
class SomeClass:
    def some_method(self):
        """Do x and return foo."""
    return res if isinstance(res, np.ndarray) else np.array([res])


@cache
def gasteiger_charges(mol):

    """ The gasteiger partial charges for the atoms of the molecule.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptors.

    Returns:
        float
    """

    rdPartialCharges.ComputeGasteigerCharges(mol)
    return mol.atoms.props.pop('_GasteigerCharge')


@cache.inject(gasteiger_charges)
def max_partial_charge(mol, g_charges):


    """ The maximum gasteiger partial charge of all atoms.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """

    return g_charges.max()


@cache
@cache.inject(gasteiger_charges)
def min_partial_charge(mol, g_charges):


    """ The minimum gasteiger partial charge of all atoms.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """

    return g_charges.min()


@cache.inject(gasteiger_charges)
def total_positive_charge(mol, g_charges):


    """ The total positive gasteiger partial charges of all atoms.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """


    return g_charges[g_charges > 0].sum()


@cache.inject(gasteiger_charges)
def total_negative_charge(mol, g_charges):


    """ The total negative gasteiger partial charges of all atoms.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """

    return g_charges[g_charges > 0].sum()


@cache.inject(gasteiger_charges)
def total_absolute_charge(mol, g_charges):


    """ The total absolute gasteiger partial charges of all atoms.

    This may be considered the electronic charge index (ECI).

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """
    return np.abs(g_charges).sum()


@cache.inject(gasteiger_charges)
def mean_absolute_charge(mol, g_charges):


    """ The mean absolute gasteiger partial charges of all atoms.

    This may be considered the 'charge polarization'.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """

    return np.abs(g_charges).mean()


@cache.inject(gasteiger_charges)
def total_squared_charge(mol, g_charges):


    """ The total of the squared  gasteiger partial charges of all atoms.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """

    return np.power(g_charges, 2).sum()


@cache.inject(gasteiger_charges, adjacency_matrix)
def submolecular_polarity_parameter(mol, g_charges, a_mat):


    """ The submolecular polarity parameter.

    This is the greatest difference in partial charges of bonded atoms in the
    molecule.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """

    return (np.abs(g_charges - g_charges[:, np.newaxis]) * a_mat).max()


@cache
@cache.inject(gasteiger_charges, geometric_matrix)
def _topographic_electron_matrix(mol, g_charges, g_mat, conformer=-1):


    """ The matrix of topographic charge interactions.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """
    g_mat = g_mat ** -2
    np.fill_diagonal(g_mat, 0)
    return np.abs(g_charges - g_charges[:, np.newaxis]) * g_mat


@cache
@cache.inject(_topographic_electron_matrix)
def topographic_electronic_descriptor(mol, tem):


    """ The topolographic electronic descriptor.

    The sum of the differences in charges of all atoms in the molecule, scaled
    by the inverse square of their distances, i.e. a  measure of the coulombic
    interactions.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """
    return 0.5 * tem.sum()


@cache
@cache.inject(_topographic_electron_matrix, adjacency_matrix)
def br_topographic_electronic_descriptor(mol, tem, a_mat):


    """ The bond restricted topographic electronic descriptor.

    As the topographic electronic descriptor, except restricted only to bonded
    atoms.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float

    See Also:
        skchem.features.descriptors.charge.topographic_electronic_descriptor
    """


    return 0.5 * (tem * a_mat).sum()


@cache.inject(topographic_electronic_descriptor, min_partial_charge)
def pcw_topological_electronic_index(mol, tem, q_min):


    """ Partial charge weighted topological electronic index.

    The topographic electronic index, scaled by the maximum negative partial
    charge in the molecule.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float

    See Also:
        skchem.features.descriptors.charge.topographic_electronic_descriptor
    """

    return np.abs(tem / q_min)


@cache.inject(br_topographic_electronic_descriptor, min_partial_charge)
def br_pcw_topological_electronic_index(mol, brtem, q_min):


    """ Bond restricted partial charge weighted topological electronic index.

    The partial charge weighted topological electronic index, with the
    summation restricted to bonded atom pairs.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float

    See Also:
        skchem.features.descriptors.charge.topographic_electronic_descriptor
    """
    return np.abs(brtem / q_min)


@cache.inject(gasteiger_charges, adjacency_matrix)
def local_dipole_index(mol, g_charges, a_mat):
class SomeClass:
    def some_method(self):
        """Do x and return foo."""

    # cancel out 0.5s
    return (a_mat * np.abs(g_charges - g_charges[:, np.newaxis])).sum() / a_mat.sum()


@cache.inject(gasteiger_charges)
def min_abs_partial_charge(mol, g_charges):


    """ The minimum absolute gasteiger partial charge of all atoms.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """

    return np.abs(g_charges).min()


@cache.inject(gasteiger_charges)
def max_abs_partial_charge(mol, g_charges):


    """ The maximum absolute gasteiger partial charge of all atoms.

    Args:
        mol (skchem.Mol):
            The molecule for which to calculate the descriptor.

    Returns:
        float
    """

    return np.abs(g_charges).max()


all_feats = OrderedDict(

    (('max_partial_charge', max_partial_charge),
     ('min_partial_charge', min_partial_charge),
     ('total_positive_charge', total_positive_charge),
     ('total_negative_charge', total_negative_charge),
     ('total_absolute_charge', total_absolute_charge),
     ('total_squared_charge', total_squared_charge),
     ('submolecular_polarity_parameter', submolecular_polarity_parameter),
     ('topographic_electronic_descriptor', topographic_electronic_descriptor),
     ('br_topographic_electronic_descriptor',
      br_topographic_electronic_descriptor),
     ('pcw_topological_electronic_index', pcw_topological_electronic_index),
     ('br_pcw_topological_electronic_index',
      br_pcw_topological_electronic_index),
     ('local_dipole_index', local_dipole_index),
     ('min_abs_partial_charge', min_abs_partial_charge),
     ('max_abs_partial_charge', max_abs_partial_charge))
)


__all__ = ['gasteiger_charges', 'max_partial_charge', 'min_partial_charge',
           'total_positive_charge', 'total_negative_charge',
           'total_absolute_charge', 'total_squared_charge',
           'submolecular_polarity_parameter',
           'topographic_electronic_descriptor',
           'br_topographic_electronic_descriptor',
           'pcw_topological_electronic_index',
           'br_pcw_topological_electronic_index',
           'local_dipole_index',
           'min_abs_partial_charge', 'max_abs_partial_charge']


Push — master ( 360284...546a0f )

local_dipole_index() A

Complexity

Size

Duplication

Code Coverage

Importance

1. Missing Dependencies

2. Missing init.py files

1. Missing Dependencies

2. Missing init.py files

1		#! /usr/bin/env python
2		#
3		# Copyright (C) 2016 Rich Lewis <[email protected]>
4		# License: 3-clause BSD
5
6	1	"""
7		# skchem.features.descriptors.charge
8
9		Charge descriptors for scikit-chem.
10		"""
11
12	1	from collections import OrderedDict
13
14	1	import numpy as np
		0 ignored issues – show Configuration introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The import `numpy` could not be resolved. This can be caused by one of the following: 1. Missing Dependencies This error could indicate a configuration issue of Pylint. Make sure that your libraries are available by adding the necessary commands. # .scrutinizer.yml before_commands: - sudo pip install abc # Python2 - sudo pip3 install abc # Python3 Tip: We are currently not using virtualenv to run pylint, when installing your modules make sure to use the command for the correct version. 2. Missing __init__.py files This error could also result from missing `__init__.py` files in your module folders. Make sure that you place one file in each sub-folder. Loading history...
15	1	from rdkit.Chem import rdPartialCharges
		0 ignored issues – show Configuration introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The import `rdkit.Chem` could not be resolved. This can be caused by one of the following: 1. Missing Dependencies This error could indicate a configuration issue of Pylint. Make sure that your libraries are available by adding the necessary commands. # .scrutinizer.yml before_commands: - sudo pip install abc # Python2 - sudo pip3 install abc # Python3 Tip: We are currently not using virtualenv to run pylint, when installing your modules make sure to use the command for the correct version. 2. Missing __init__.py files This error could also result from missing `__init__.py` files in your module folders. Make sure that you place one file in each sub-folder. Loading history...
16
17	1	from .caching import cache
18	1	from .fundamentals import geometric_matrix, adjacency_matrix
19
20		# TODO: consider using population analysis for 'proper' charge indices
		0 ignored issues – show Coding Style introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report `TODO` and `FIXME` comments should generally be avoided. Loading history...
21
22
23	1	def hstackable(res):
		0 ignored issues – show Coding Style introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report This function should have a docstring. The coding style of this project requires that you add a docstring to this code element. Below, you find an example for methods: class SomeClass: def some_method(self): """Do x and return foo.""" If you would like to know more about docstrings, we recommend to read PEP-257: Docstring Conventions. Loading history...
24		return res if isinstance(res, np.ndarray) else np.array([res])
25
26
27	1	@cache
28		def gasteiger_charges(mol):
29
30		""" The gasteiger partial charges for the atoms of the molecule.
31
32		Args:
33		mol (skchem.Mol):
34		The molecule for which to calculate the descriptors.
35
36		Returns:
37		float
38		"""
39
40		rdPartialCharges.ComputeGasteigerCharges(mol)
41		return mol.atoms.props.pop('_GasteigerCharge')
42
43
44	1	@cache.inject(gasteiger_charges)
45		def max_partial_charge(mol, g_charges):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
46
47		""" The maximum gasteiger partial charge of all atoms.
48
49		Args:
50		mol (skchem.Mol):
51		The molecule for which to calculate the descriptor.
52
53		Returns:
54		float
55		"""
56
57		return g_charges.max()
58
59
60	1	@cache
61	1	@cache.inject(gasteiger_charges)
62		def min_partial_charge(mol, g_charges):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
63
64		""" The minimum gasteiger partial charge of all atoms.
65
66		Args:
67		mol (skchem.Mol):
68		The molecule for which to calculate the descriptor.
69
70		Returns:
71		float
72		"""
73
74		return g_charges.min()
75
76
77	1	@cache.inject(gasteiger_charges)
78		def total_positive_charge(mol, g_charges):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
79
80		""" The total positive gasteiger partial charges of all atoms.
81
82		Args:
83		mol (skchem.Mol):
84		The molecule for which to calculate the descriptor.
85
86		Returns:
87		float
88		"""
89
90
91		return g_charges[g_charges > 0].sum()
92
93
94	1	@cache.inject(gasteiger_charges)
95		def total_negative_charge(mol, g_charges):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
96
97		""" The total negative gasteiger partial charges of all atoms.
98
99		Args:
100		mol (skchem.Mol):
101		The molecule for which to calculate the descriptor.
102
103		Returns:
104		float
105		"""
106
107		return g_charges[g_charges > 0].sum()
108
109
110	1	@cache.inject(gasteiger_charges)
111		def total_absolute_charge(mol, g_charges):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
112
113		""" The total absolute gasteiger partial charges of all atoms.
114
115		This may be considered the electronic charge index (ECI).
116
117		Args:
118		mol (skchem.Mol):
119		The molecule for which to calculate the descriptor.
120
121		Returns:
122		float
123		"""
124		return np.abs(g_charges).sum()
125
126
127	1	@cache.inject(gasteiger_charges)
128		def mean_absolute_charge(mol, g_charges):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
129
130		""" The mean absolute gasteiger partial charges of all atoms.
131
132		This may be considered the 'charge polarization'.
133
134		Args:
135		mol (skchem.Mol):
136		The molecule for which to calculate the descriptor.
137
138		Returns:
139		float
140		"""
141
142		return np.abs(g_charges).mean()
143
144
145	1	@cache.inject(gasteiger_charges)
146		def total_squared_charge(mol, g_charges):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
147
148		""" The total of the squared gasteiger partial charges of all atoms.
149
150		Args:
151		mol (skchem.Mol):
152		The molecule for which to calculate the descriptor.
153
154		Returns:
155		float
156		"""
157
158		return np.power(g_charges, 2).sum()
159
160
161	1	@cache.inject(gasteiger_charges, adjacency_matrix)
162		def submolecular_polarity_parameter(mol, g_charges, a_mat):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
163
164		""" The submolecular polarity parameter.
165
166		This is the greatest difference in partial charges of bonded atoms in the
167		molecule.
168
169		Args:
170		mol (skchem.Mol):
171		The molecule for which to calculate the descriptor.
172
173		Returns:
174		float
175		"""
176
177		return (np.abs(g_charges - g_charges[:, np.newaxis]) * a_mat).max()
178
179
180	1	@cache
181	1	@cache.inject(gasteiger_charges, geometric_matrix)
182	1	def _topographic_electron_matrix(mol, g_charges, g_mat, conformer=-1):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `conformer` seems to be unused. Loading history... Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
183
184		""" The matrix of topographic charge interactions.
185
186		Args:
187		mol (skchem.Mol):
188		The molecule for which to calculate the descriptor.
189
190		Returns:
191		float
192		"""
193		g_mat = g_mat ** -2
194		np.fill_diagonal(g_mat, 0)
195		return np.abs(g_charges - g_charges[:, np.newaxis]) * g_mat
196
197
198	1	@cache
199	1	@cache.inject(_topographic_electron_matrix)
200		def topographic_electronic_descriptor(mol, tem):
		0 ignored issues – show Coding Style Naming introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The name `topographic_electronic_descriptor` does not conform to the function naming conventions (`[a-z_][a-z0-9_]{2,30}$`). This check looks for invalid names for a range of different identifiers. You can set regular expressions to which the identifiers must conform if the defaults do not match your requirements. If your project includes a Pylint configuration file, the settings contained in that file take precedence. To find out more about Pylint, please refer to their site. Loading history... Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
201
202		""" The topolographic electronic descriptor.
203
204		The sum of the differences in charges of all atoms in the molecule, scaled
205		by the inverse square of their distances, i.e. a measure of the coulombic
206		interactions.
207
208		Args:
209		mol (skchem.Mol):
210		The molecule for which to calculate the descriptor.
211
212		Returns:
213		float
214		"""
215		return 0.5 * tem.sum()
216
217
218	1	@cache
219	1	@cache.inject(_topographic_electron_matrix, adjacency_matrix)
220		def br_topographic_electronic_descriptor(mol, tem, a_mat):
		0 ignored issues – show Coding Style Naming introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The name `br_topographic_electronic_descriptor` does not conform to the function naming conventions (`[a-z_][a-z0-9_]{2,30}$`). This check looks for invalid names for a range of different identifiers. You can set regular expressions to which the identifiers must conform if the defaults do not match your requirements. If your project includes a Pylint configuration file, the settings contained in that file take precedence. To find out more about Pylint, please refer to their site. Loading history... Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
221
222		""" The bond restricted topographic electronic descriptor.
223
224		As the topographic electronic descriptor, except restricted only to bonded
225		atoms.
226
227		Args:
228		mol (skchem.Mol):
229		The molecule for which to calculate the descriptor.
230
231		Returns:
232		float
233
234		See Also:
235		skchem.features.descriptors.charge.topographic_electronic_descriptor
236		"""
237
238
239		return 0.5 * (tem * a_mat).sum()
240
241
242	1	@cache.inject(topographic_electronic_descriptor, min_partial_charge)
243		def pcw_topological_electronic_index(mol, tem, q_min):
		0 ignored issues – show Coding Style Naming introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The name `pcw_topological_electronic_index` does not conform to the function naming conventions (`[a-z_][a-z0-9_]{2,30}$`). This check looks for invalid names for a range of different identifiers. You can set regular expressions to which the identifiers must conform if the defaults do not match your requirements. If your project includes a Pylint configuration file, the settings contained in that file take precedence. To find out more about Pylint, please refer to their site. Loading history... Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
244
245		""" Partial charge weighted topological electronic index.
246
247		The topographic electronic index, scaled by the maximum negative partial
248		charge in the molecule.
249
250		Args:
251		mol (skchem.Mol):
252		The molecule for which to calculate the descriptor.
253
254		Returns:
255		float
256
257		See Also:
258		skchem.features.descriptors.charge.topographic_electronic_descriptor
259		"""
260
261		return np.abs(tem / q_min)
262
263
264	1	@cache.inject(br_topographic_electronic_descriptor, min_partial_charge)
265		def br_pcw_topological_electronic_index(mol, brtem, q_min):
		0 ignored issues – show Coding Style Naming introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The name `br_pcw_topological_electronic_index` does not conform to the function naming conventions (`[a-z_][a-z0-9_]{2,30}$`). This check looks for invalid names for a range of different identifiers. You can set regular expressions to which the identifiers must conform if the defaults do not match your requirements. If your project includes a Pylint configuration file, the settings contained in that file take precedence. To find out more about Pylint, please refer to their site. Loading history... Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
266
267		""" Bond restricted partial charge weighted topological electronic index.
268
269		The partial charge weighted topological electronic index, with the
270		summation restricted to bonded atom pairs.
271
272		Args:
273		mol (skchem.Mol):
274		The molecule for which to calculate the descriptor.
275
276		Returns:
277		float
278
279		See Also:
280		skchem.features.descriptors.charge.topographic_electronic_descriptor
281		"""
282		return np.abs(brtem / q_min)
283
284
285	1	@cache.inject(gasteiger_charges, adjacency_matrix)
286		def local_dipole_index(mol, g_charges, a_mat):
		0 ignored issues – show Coding Style introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report This function should have a docstring. The coding style of this project requires that you add a docstring to this code element. Below, you find an example for methods: class SomeClass: def some_method(self): """Do x and return foo.""" If you would like to know more about docstrings, we recommend to read PEP-257: Docstring Conventions. Loading history... Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
287
288		# cancel out 0.5s
289		return (a_mat * np.abs(g_charges - g_charges[:, np.newaxis])).sum() / a_mat.sum()
290
291
292	1	@cache.inject(gasteiger_charges)
293		def min_abs_partial_charge(mol, g_charges):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
294
295		""" The minimum absolute gasteiger partial charge of all atoms.
296
297		Args:
298		mol (skchem.Mol):
299		The molecule for which to calculate the descriptor.
300
301		Returns:
302		float
303		"""
304
305		return np.abs(g_charges).min()
306
307
308	1	@cache.inject(gasteiger_charges)
309		def max_abs_partial_charge(mol, g_charges):
		0 ignored issues – show Unused Code introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The argument `mol` seems to be unused. Loading history...
310
311		""" The maximum absolute gasteiger partial charge of all atoms.
312
313		Args:
314		mol (skchem.Mol):
315		The molecule for which to calculate the descriptor.
316
317		Returns:
318		float
319		"""
320
321		return np.abs(g_charges).max()
322
323
324	1	all_feats = OrderedDict(
		0 ignored issues – show Coding Style Naming introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report The name `all_feats` does not conform to the constant naming conventions (`(([A-Z_][A-Z0-9_])\|(__.__))$`). This check looks for invalid names for a range of different identifiers. You can set regular expressions to which the identifiers must conform if the defaults do not match your requirements. If your project includes a Pylint configuration file, the settings contained in that file take precedence. To find out more about Pylint, please refer to their site. Loading history...
325		(('max_partial_charge', max_partial_charge),
326		('min_partial_charge', min_partial_charge),
327		('total_positive_charge', total_positive_charge),
328		('total_negative_charge', total_negative_charge),
329		('total_absolute_charge', total_absolute_charge),
330		('total_squared_charge', total_squared_charge),
331		('submolecular_polarity_parameter', submolecular_polarity_parameter),
332		('topographic_electronic_descriptor', topographic_electronic_descriptor),
333		('br_topographic_electronic_descriptor',
334		br_topographic_electronic_descriptor),
335		('pcw_topological_electronic_index', pcw_topological_electronic_index),
336		('br_pcw_topological_electronic_index',
337		br_pcw_topological_electronic_index),
338		('local_dipole_index', local_dipole_index),
339		('min_abs_partial_charge', min_abs_partial_charge),
340		('max_abs_partial_charge', max_abs_partial_charge))
341		)
342
343
344	1	__all__ = ['gasteiger_charges', 'max_partial_charge', 'min_partial_charge',
345		'total_positive_charge', 'total_negative_charge',
346		'total_absolute_charge', 'total_squared_charge',
347		'submolecular_polarity_parameter',
348		'topographic_electronic_descriptor',
349		'br_topographic_electronic_descriptor',
350		'pcw_topological_electronic_index',
351		'br_pcw_topological_electronic_index',
352		'local_dipole_index',
353		'min_abs_partial_charge', 'max_abs_partial_charge']
		0 ignored issues – show Coding Style introduced 2016-09-01 14:43 UTC by Report Bug Copy Issue Report Final newline missing Loading history...

richlewis42 / scikit-chem

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local_dipole_index() A

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