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Commit 5ca15143 authored by Hervé  MENAGER's avatar Hervé MENAGER
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add tests for utils.FingerPrinter

Former-commit-id: 50b1523399f84d2664b4b1d3e6efa3efbddc2d2c
parent 8c21d2b3
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from django.test import TestCase from django.test import TestCase
from .utils import FingerPrinter
from openbabel import vectorUnsignedInt
# Create your tests here. class FingerPrinterTestCase(TestCase):
def setUp(self):
self.fingerprinter = FingerPrinter("FP4")
self.smiles = "CC"
self.fp = vectorUnsignedInt([1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])
self.smiles_dict = {1:"CC", 2:"CCC"}
self.fp_dict = {1: vectorUnsignedInt([1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]),
2: vectorUnsignedInt([3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])}
self.tanimoto_dict = {1:1.0, 2:0.5}
def assertEqualVUI(self, vui_one, vui_two):
return self.assertEqual(list(vui_one), list(vui_two))
def assertEqualVUIdict(self, vuidict_one, vuidict_two):
vuidict_one = {id_:list(vui) for id_, vui in vuidict_one.items()}
vuidict_two = {id_:list(vui) for id_, vui in vuidict_two.items()}
return self.assertEqual(vuidict_one, vuidict_two)
def test_fp(self):
self.assertEqualVUI(self.fingerprinter.fp(self.smiles),self.fp)
def test_fp_dict(self):
self.assertEqualVUIdict(self.fingerprinter.fp_dict(self.smiles_dict), self.fp_dict)
def test_tanimoto_fps(self):
self.assertEqual(self.fingerprinter.tanimoto_fps(self.smiles, self.fp_dict), self.tanimoto_dict)
def test_tanimoto_smiles(self):
self.assertEqual(self.fingerprinter.tanimoto_smiles(self.smiles, self.smiles_dict), self.tanimoto_dict)
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