def test_input_smiles(self):
"""
input_smilesのテスト
この場合KEGG_ATOM_LABELと順番が違うので空のdict()でないことのみ確認している
"""
la = {
0: {
'atom_species': 'O',
'atom_class': 'O4',
'kegg_atom': 'O4a'
},
1: {
'atom_species': 'C',
'atom_class': 'C4',
'kegg_atom': 'C4a'
},
2: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8y'
},
3: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
4: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
5: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8y'
},
6: {
'atom_species': 'O',
'atom_class': 'O1',
'kegg_atom': 'O1a'
},
7: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
8: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
}
}
smiles = 'O=Cc1ccc(O)cc1'
vec = KCFvec()
vec.input_smiles(smiles)
actual = vec.kegg_atom_label
self.assertEqual(actual, la)
def test_input_molfile(self):
"""
input_from_molfileのテスト
"""
expected = KEGG_ATOM_LABEL
vec = KCFvec()
vec.input_molfile(PATH)
actual = vec.kegg_atom_label
self.assertEqual(actual, expected)
def test_input_from_knapsack(self):
"""
input_from_knapsackのテスト
"""
la = {
0: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
1: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
2: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8y'
},
3: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
4: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
5: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8y'
},
6: {
'atom_species': 'C',
'atom_class': 'C4',
'kegg_atom': 'C4a'
},
7: {
'atom_species': 'O',
'atom_class': 'O1',
'kegg_atom': 'O1a'
},
8: {
'atom_species': 'O',
'atom_class': 'O4',
'kegg_atom': 'O4a'
}
}
cid = "C00002657"
vec = KCFvec()
vec.input_from_knapsack(cid)
actual = vec.kegg_atom_label
self.assertEqual(actual, la)
def test_input_inchi(self):
"""
input_from_molfileのテスト
"""
la = {
0: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
1: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
2: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
3: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8x'
},
4: {
'atom_species': 'C',
'atom_class': 'C4',
'kegg_atom': 'C4a'
},
5: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8y'
},
6: {
'atom_species': 'C',
'atom_class': 'C8',
'kegg_atom': 'C8y'
},
7: {
'atom_species': 'O',
'atom_class': 'O4',
'kegg_atom': 'O4a'
},
8: {
'atom_species': 'O',
'atom_class': 'O1',
'kegg_atom': 'O1a'
}
}
inchi = "InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H"
vec = KCFvec()
vec.input_inchi(inchi)
actual = vec.kegg_atom_label
self.assertEqual(actual, la)
def test_input_from_kegg(self):
"""
input_from_keggのテスト
"""
cid = "C00633"
expected = KEGG_ATOM_LABEL
vec = KCFvec()
vec.input_from_kegg(cid)
actual = vec.kegg_atom_label
self.assertEqual(actual, expected)
def test_input_rdkmol(self):
"""
input_rdkmolのテスト
"""
rdkmol = Chem.MolFromMolBlock(MOLBLOCK)
expected = KEGG_ATOM_LABEL
vec = KCFvec()
vec.input_rdkmol(rdkmol)
actual = vec.kegg_atom_label
self.assertEqual(actual, expected)
def test_get_pandas_df(self):
"""
get_pandas_dfのテスト
"""
vec = KCFvec()
vec.input_molfile(PATH)
vec.convert_kcf_vec()
df = vec.get_pandas_df()
self.assertIsInstance(df, pd.DataFrame)
def test_convert_kcf_vec(self):
"""
convert_kcf_vecのテスト
"""
vec = KCFvec()
vec.input_molfile(PATH)
vec.convert_kcf_vec()
actual = vec.kcf_vec
self.assertIsInstance(actual, defaultdict)
def test_string2seq(self):
"""
string2seqのテスト
"""
expected = []
vec = KCFvec()
vec.input_molfile(PATH)
vec.convert_kcf_vec()
actual = vec.string2seq
self.assertNotEqual(actual, expected)
def test_similarity(self):
"""
similarityのテスト
"""
rdkmol = Chem.MolFromMolBlock(MOLBLOCK)
expected = (1.0, 1.0, 1.0)
vec = KCFvec()
vec.input_rdkmol(rdkmol)
vec.convert_kcf_vec()
actual = similarity(vec, vec)
self.assertEqual(actual, expected)