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)
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)