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Add tests for from_sdf
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@FanwangM
FanwangM committed Dec 2, 2021
1 parent 4c30bc4 commit 723cf5d
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51 changes: 51 additions & 0 deletions tests/aspirin_3d.sdf
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> <PUBCHEM_COMPOUND_CID>
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14 changes: 9 additions & 5 deletions tests/test.py
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import unittest
from collections import OrderedDict

from padelpy import from_smiles, from_mdl
from padelpy import from_mdl, from_sdf, from_smiles


class TestAll(unittest.TestCase):

def test_from_smiles(self):

descriptors = from_smiles('CCC')
self.assertEqual(len(descriptors), 1875)
self.assertAlmostEqual(float(descriptors['MW']), 44.0626, 4)
self.assertEqual(int(descriptors['nC']), 3)

def test_multiple_smiles(self):

smiles = ['CCC', 'CCCC']
descriptors = from_smiles(smiles)
self.assertEqual(len(descriptors), 2)
self.assertEqual(len(descriptors[0]), 1875)

def test_errors(self):

bad_smiles = 'SJLDFGSJ'
self.assertRaises(RuntimeError, from_smiles, bad_smiles)
bad_smiles = ['SJLDFGSJ', 'CCC']
self.assertRaises(RuntimeError, from_smiles, bad_smiles)

def test_from_sdf(self):
"""Test SDF file input functionality."""
descriptors = from_sdf("aspirin_3d.sdf")[0]
self.assertEqual(len(descriptors), 1875)
self.assertAlmostEqual(float(descriptors['MW']), 180.04225, 4)
self.assertAlmostEqual(float(descriptors['SsCH3']), 1.2209, 4)
self.assertEqual(int(descriptors['nC']), 9)

if __name__ == '__main__':

if __name__ == '__main__':
unittest.main()

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