Python MACCS示例

示例#1

def test_maccs_2(data):
    fps = MACCS(n_jobs=1, input_type='smiles')
    with pytest.raises(TypeError):
        fps.transform(data['mols'])

    fps.transform(data['smis'])

示例#2

    def __init__(self, n_jobs=-1):
        super().__init__()
        self.n_jobs = n_jobs

        self.rdkit_fp = ECFP(n_jobs, on_errors='nan', input_type='smiles')
        self.rdkit_fp = MACCS(n_jobs, on_errors='nan', input_type='smiles')

示例#3

def test_maccs_1(data):
    fps = MACCS(n_jobs=1)
    fps.transform(data['mols'])

    with pytest.raises(TypeError):
        fps.transform(data['smis'])

示例#4

文件： test_fingerprint.py 项目： wakiara/XenonPy

def test_maccs_3(data):
    fps = MACCS(n_jobs=1, input_type='any')
    fps.transform(data['mols'] + data['smis'])