11406010016

Committed 18 Oct 2024 02:53PM UTC coverage: 97.734% (+0.03%) from 97.702%

Build # 11406010016

Build Type

Pull #47

travis-ci

Committed by

web-flow

Commit Message

Merge 2af3a1e2c into c43ff4455

Pull Request Pull Request #47: Hypothesis overhaul

Run Details

383 of 395 branches covered (96.96%)

Branch coverage included in aggregate %.

141 of 150 new or added lines in 2 files covered. (94.0%)

8 existing lines in 2 files now uncovered.

652 of 664 relevant lines covered (98.19%)

2.93 hits per line

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100.0

/pysmiles/__init__.py

# -*- coding: utf-8 -*-
# Copyright 2018 Peter C Kroon

# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
#     http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.

"""
PySMILES: The lightweight python module for reading and writing SMILES strings.
"""

import builtins
from json import load


try:
    from importlib.resources import files, as_file
    import atexit
    from contextlib import ExitStack
except ImportError:  # pragma: no cover
    from pathlib import Path
    PTE_FILE_NAME = Path(__file__).parent / "PTE.json"
    del Path
else:
    ref = files('pysmiles') / "PTE.json"
    file_manager = ExitStack()
    atexit.register(file_manager.close)
    PTE_FILE_NAME = file_manager.enter_context(as_file(ref))
    del files, as_file, atexit, ExitStack


def _read_pte(pte_file_name):
    pte = {}
    with open(pte_file_name) as pte_file:
        data = load(pte_file)

    for row in data['Rows']:
        element = dict(zip(data['Columns'], row))
        pte[element['Symbol']] = element
        pte[element['AtomicNumber']] = element
    return pte


PTE = _read_pte(PTE_FILE_NAME)

from .read_smiles import read_smiles
from .write_smiles import write_smiles
from .smiles_helper import (fill_valence, add_explicit_hydrogens,
                            remove_explicit_hydrogens, correct_aromatic_rings)

1	# -- coding: utf-8 --
2	# Copyright 2018 Peter C Kroon
3
4	# Licensed under the Apache License, Version 2.0 (the "License");
5	# you may not use this file except in compliance with the License.
6	# You may obtain a copy of the License at
7	#
8	# http://www.apache.org/licenses/LICENSE-2.0
9	#
10	# Unless required by applicable law or agreed to in writing, software
11	# distributed under the License is distributed on an "AS IS" BASIS,
12	# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
13	# See the License for the specific language governing permissions and
14	# limitations under the License.
15
16	"""
17	PySMILES: The lightweight python module for reading and writing SMILES strings.
18	"""
19
20	import builtins	3✔
21	from json import load	3✔
22
23
24	try:	3✔
25	from importlib.resources import files, as_file	3✔
UNCOV 26	import atexit	2✔
UNCOV 27	from contextlib import ExitStack	2✔
28	except ImportError: # pragma: no cover
29	from pathlib import Path
30	PTE_FILE_NAME = Path(__file__).parent / "PTE.json"
31	del Path
32	else:
UNCOV 33	ref = files('pysmiles') / "PTE.json"	2✔
UNCOV 34	file_manager = ExitStack()	2✔
UNCOV 35	atexit.register(file_manager.close)	2✔
UNCOV 36	PTE_FILE_NAME = file_manager.enter_context(as_file(ref))	2✔
UNCOV 37	del files, as_file, atexit, ExitStack	2✔
38
39
40	def _read_pte(pte_file_name):	3✔
41	pte = {}	3✔
42	with open(pte_file_name) as pte_file:	3✔
43	data = load(pte_file)	3✔
44
45	for row in data['Rows']:	3✔
46	element = dict(zip(data['Columns'], row))	3✔
47	pte[element['Symbol']] = element	3✔
48	pte[element['AtomicNumber']] = element	3✔
49	return pte	3✔
50
51
52	PTE = _read_pte(PTE_FILE_NAME)	3✔
53
54	from .read_smiles import read_smiles	3✔
55	from .write_smiles import write_smiles	3✔
56	from .smiles_helper import (fill_valence, add_explicit_hydrogens,	3✔
57	remove_explicit_hydrogens, correct_aromatic_rings)

pckroon / pysmiles / 11406010016

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