def test_input_smiles(self):
"""
input_smilesのテスト
"""
smiles = 'O=Cc1ccc(O)cc1'
mat = KCFmat()
mat.input_smiles(smiles)
mat.input_smiles(smiles)
self.assertIsInstance(mat.kcf_vecs[0], KCFvec)
self.assertIsInstance(mat.kcf_vecs[1], KCFvec)
def test_input_molfile(self):
"""
input_from_molfileのテスト
"""
KEGG_ATOM_LABEL = \
{0: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8y'},
1: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8x'},
2: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8x'},
3: {'atom_class': 'C4', 'atom_species': 'C', 'kegg_atom': 'C4a'},
4: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8x'},
5: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8x'},
6: {'atom_class': 'O4', 'atom_species': 'O', 'kegg_atom': 'O4a'},
7: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8y'},
8: {'atom_class': 'O1', 'atom_species': 'O', 'kegg_atom': 'O1a'}}
mat = KCFmat()
mat.input_molfile(PATH)
mat.input_molfile(PATH)
self.assertIsInstance(mat.kcf_vecs[0], KCFvec)
self.assertIsInstance(mat.kcf_vecs[1], KCFvec)
self.assertEqual(mat.kcf_vecs[0].kegg_atom_label, KEGG_ATOM_LABEL)
def test_input_from_knapsack(self):
"""
input_from_knapsackのテスト
"""
KEGG_ATOM_LABEL = \
{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"
mat = KCFmat()
mat.input_from_knapsack(cid)
mat.input_from_knapsack(cid)
self.assertIsInstance(mat.kcf_vecs[0], KCFvec)
self.assertIsInstance(mat.kcf_vecs[1], KCFvec)
self.assertEqual(mat.kcf_vecs[0].kegg_atom_label, KEGG_ATOM_LABEL)
def test_input_rdkmol(self):
"""
input_rdkmolのテスト
"""
KEGG_ATOM_LABEL = \
{0: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8y'},
1: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8x'},
2: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8x'},
3: {'atom_class': 'C4', 'atom_species': 'C', 'kegg_atom': 'C4a'},
4: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8x'},
5: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8x'},
6: {'atom_class': 'O4', 'atom_species': 'O', 'kegg_atom': 'O4a'},
7: {'atom_class': 'C8', 'atom_species': 'C', 'kegg_atom': 'C8y'},
8: {'atom_class': 'O1', 'atom_species': 'O', 'kegg_atom': 'O1a'}}
rdkmol = Chem.MolFromMolBlock(MOLBLOCK)
mat = KCFmat()
mat.input_rdkmol(rdkmol)
mat.input_rdkmol(rdkmol)
self.assertIsInstance(mat.kcf_vecs[0], KCFvec)
self.assertIsInstance(mat.kcf_vecs[1], KCFvec)
self.assertEqual(mat.kcf_vecs[0].kegg_atom_label, KEGG_ATOM_LABEL)
def test_input_inchi(self):
"""
input_inchiのテスト
"""
KEGG_ATOM_LABEL = \
{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"
mat = KCFmat()
mat.input_inchi(inchi)
mat.input_inchi(inchi)
self.assertIsInstance(mat.kcf_vecs[0], KCFvec)
self.assertIsInstance(mat.kcf_vecs[1], KCFvec)
self.assertEqual(mat.kcf_vecs[0].kegg_atom_label, KEGG_ATOM_LABEL)
def test_calc_kcf_matrix(self):
"""
calc_kcf_matrixのテスト
"""
mat = KCFmat()
mat.input_molfile(PATH)
mat.input_molfile(PATH)
mat.calc_kcf_matrix()
self.assertNotEqual(len(mat.all_mat), 0)
self.assertNotEqual(len(mat.mat), 0)