|
1
|
|
"""
|
|
2
|
|
test_utils.py
|
|
3
|
|
"""
|
|
4
|
0
|
import sys
|
|
5
|
0
|
import os
|
|
6
|
0
|
import pytest
|
|
7
|
0
|
import shutil
|
|
8
|
|
|
|
9
|
|
# define location of input files for testing
|
|
10
|
0
|
mydir = os.path.dirname(os.path.abspath(__file__))
|
|
11
|
|
|
|
12
|
|
# import functions to aid testing
|
|
13
|
0
|
sys.path.append(os.path.join(os.path.dirname(__file__), 'helpers'))
|
|
14
|
0
|
from helper import *
|
|
15
|
|
|
|
16
|
0
|
from quanformer.utils import *
|
|
17
|
|
|
|
18
|
|
# -----------------------
|
|
19
|
|
|
|
20
|
0
|
def test_convert_extension():
|
|
21
|
0
|
convert_extension(
|
|
22
|
|
os.path.join(mydir, 'data_tests', 'carbon-222.sdf'),
|
|
23
|
|
os.path.join(mydir, 'data_tests', 'carbon-222.mol2'))
|
|
24
|
0
|
assert os.path.getsize(os.path.join(mydir, 'data_tests', 'carbon-222.mol2')) == 1320
|
|
25
|
0
|
os.remove(os.path.join(mydir, 'data_tests', 'carbon-222.mol2'))
|
|
26
|
|
|
|
27
|
0
|
def test_convert_extension_canonical():
|
|
28
|
0
|
convert_extension(
|
|
29
|
|
os.path.join(mydir, 'data_tests', 'carbon-222.sdf'),
|
|
30
|
|
os.path.join(mydir, 'data_tests', 'carbon-222.mol2'),
|
|
31
|
|
canonical=True)
|
|
32
|
0
|
assert os.path.getsize(os.path.join(mydir, 'data_tests', 'carbon-222.mol2')) == 1321
|
|
33
|
0
|
os.remove(os.path.join(mydir, 'data_tests', 'carbon-222.mol2'))
|
|
34
|
|
|
|
35
|
|
# test manually without pytest
|
|
36
|
0
|
if 0:
|
|
37
|
|
sys.path.insert(0, '/home/limvt/Documents/quanformer/quanformer')
|
|
38
|
|
from utils import *
|
|
39
|
|
test_convert_extension_canonical()
|
vtlim