Python is_cation_pi 예제들

예제 #1

파일: test_rdkit_grid_features.py 프로젝트: ktaneishi/deepchem

  def test_is_cation_pi(self):
    cation_position = np.array([[2.0, 0.0, 0.0]])
    ring_center_true = np.array([4.0, 0.0, 0.0])
    ring_center_false = np.array([10.0, 0.0, 0.0])
    ring_normal_true = np.array([1.0, 0.0, 0.0])
    ring_normal_false = np.array([0.0, 1.0, 0.0])

    # parallel normals
    self.assertTrue(
        rgf.is_cation_pi(cation_position, ring_center_true, ring_normal_true))
    # perpendicular normals
    self.assertFalse(
        rgf.is_cation_pi(cation_position, ring_center_true, ring_normal_false))
    # too far away
    self.assertFalse(
        rgf.is_cation_pi(cation_position, ring_center_false, ring_normal_true))

예제 #2

파일: test_rdkit_grid_features.py 프로젝트: zhshLee/deepchem

  def test_is_cation_pi(self):
    cation_position = np.array([[2.0, 0.0, 0.0]])
    ring_center_true = np.array([4.0, 0.0, 0.0])
    ring_center_false = np.array([10.0, 0.0, 0.0])
    ring_normal_true = np.array([1.0, 0.0, 0.0])
    ring_normal_false = np.array([0.0, 1.0, 0.0])

    # parallel normals
    self.assertTrue(
        rgf.is_cation_pi(cation_position, ring_center_true, ring_normal_true))
    # perpendicular normals
    self.assertFalse(
        rgf.is_cation_pi(cation_position, ring_center_true, ring_normal_false))
    # too far away
    self.assertFalse(
        rgf.is_cation_pi(cation_position, ring_center_false, ring_normal_true))