def test_calculate_desc_feat_multiple(self):
self.defineConfig()
tempFilePath=curDir+"/output/tmp/ecfp_feat_multiple.npy"
with open(self.referenceFilePath,"r") as h:
smiles=[line.strip() for line in h.readlines()]
ecfps=chem_utils.run_fingerprint(smiles,1)
desc=chem_utils.make_desc_dict(ecfps)
#np.save("unit_test/output/test_calculate_desc.npy",desc) #write reference fingperprints
np.save(tempFilePath,desc) #write reference fingperprints
result=filecmp.cmp("unit_test/output/test_calculate_desc.npy",tempFilePath, shallow=False)
self.assertEqual(result, True)
def test_run_fingerprint(self):
"""Test to build fingerprints from prepared smiles"""
self.defineConfig()
tempFilePath = curDir + "/output/tmp/fp_out.npy"
fpReferenceFilePath = curDir + "/output/test_run_fingerprint_ref.npy"
with open(self.referenceFilePath, "r") as h:
smiles = [line.strip() for line in h.readlines()]
fps2 = chem_utils.run_fingerprint(smiles, 2)
fps4 = chem_utils.run_fingerprint(smiles, 4)
#np.save("unit_test/output/test_run_fingerprint_ref.npy",fps2) #write reference fingperprints
np.save(tempFilePath, fps2) #write reference fingperprints
result = filecmp.cmp(fpReferenceFilePath,
tempFilePath,
shallow=False)
np.save(tempFilePath, fps4) #write reference fingperprints
result2 = filecmp.cmp(fpReferenceFilePath,
tempFilePath,
shallow=False)
os.remove(tempFilePath)
self.assertEqual(result and result2, True)
def test_calculate_desc_val_single(self):
self.defineConfig()
tempFilePath=curDir+"/output/tmp/ecfp_val.npy"
ecfp=chem_utils.run_fingerprint(["Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C)cc5)ccc4[nH]3)cc2)cc1"],1)
ecfp_feat, ecfp_val=chem_utils.make_desc_dict(ecfp)
#np.save("unit_test/output/test_calculate_desc_val.npy",ecfp_val) #write reference fingperprints
np.save(tempFilePath,ecfp_val) #write reference fingperprints
result=filecmp.cmp("unit_test/output/test_calculate_desc_val.npy",tempFilePath, shallow=False)
self.assertEqual(result, True)
def test_scramble_desc_multiple_key(self):
"""test if scrambling is depending on the input key"""
self.defineConfigNewSecret()
tempFilePathFeat=curDir+"/output/tmp/ecfp_feat_scrambled.npy"
tempFilePathVal=curDir+"/output/tmp/ecfp_val_scrambled.npy"
with open(self.referenceFilePath,"r") as h:
smiles=[line.strip() for line in h.readlines()]
ecfps=chem_utils.run_fingerprint(smiles,1)
ecfp_feat, ecfp_val = chem_utils.make_desc_dict(ecfps)
ecfp_feat_scrambled,ecfp_val_scrambled=chem_utils.make_fp_lists(ecfp_feat,ecfp_val)
np.save(tempFilePathFeat,ecfp_feat_scrambled)
np.save(tempFilePathVal,ecfp_val_scrambled)
resultFeat=filecmp.cmp("unit_test/output/test_calculate_desc_feat_scr.npy",tempFilePathFeat, shallow=False)
resultVal=filecmp.cmp("unit_test/output/test_calculate_desc_val_scr.npy",tempFilePathVal, shallow=False)
self.assertEqual(resultFeat & resultVal, False)
def test_scramble_desc_multiple(self):
"""test if scrambling input fp's is working compared to a reference"""
self.defineConfig()
tempFilePathFeat=curDir+"/output/tmp/ecfp_feat_scrambled.npy"
tempFilePathVal=curDir+"/output/tmp/ecfp_val_scrambled.npy"
with open(self.referenceFilePath,"r") as h:
smiles=[line.strip() for line in h.readlines()]
ecfps=chem_utils.run_fingerprint(smiles,1)
ecfp_feat, ecfp_val = chem_utils.make_desc_dict(ecfps)
ecfp_feat_scrambled,ecfp_val_scrambled=chem_utils.make_fp_lists(ecfp_feat,ecfp_val)
#np.save("unit_test/output/test_calculate_desc_feat_scr.npy",ecfp_feat_scrambled) #write reference fingperprints
#np.save("unit_test/output/test_calculate_desc_val_scr.npy",ecfp_val_scrambled) #write reference fingperprints
np.save(tempFilePathFeat,ecfp_feat_scrambled)
np.save(tempFilePathVal,ecfp_val_scrambled)
resultFeat=filecmp.cmp("unit_test/output/test_calculate_desc_feat_scr.npy",tempFilePathFeat, shallow=False)
resultVal=filecmp.cmp("unit_test/output/test_calculate_desc_val_scr.npy",tempFilePathVal, shallow=False)
self.assertEqual(resultFeat & resultVal, True)