Formatting (699c473b) · Commits · 钟慕尧 / deepchem

deepchem/feat/rdkit_grid_featurizer.py

+4 −5

Original line number	Diff line number	Diff line
		@@ -405,8 +405,8 @@ def compute_ring_normal(mol, ring):
		return normal


		def is_pi_parallel(protein_ring_center, protein_ring_normal,
		ligand_ring_center, ligand_ring_normal):
		def is_pi_parallel(protein_ring_center, protein_ring_normal, ligand_ring_center,
		ligand_ring_normal):
		dist = np.linalg.norm(protein_ring_center - ligand_ring_center)
		angle = angle_between(protein_ring_normal, ligand_ring_normal) * 180 / np.pi
		if ((np.abs(angle) < 30.0) or
		@@ -471,7 +471,6 @@ def compute_pi_stack(protein_xyz,
		raise ValueError("Not Yet Implemented")



		def is_cation_pi(cation_position, ring_center, ring_normal):
		cation_to_ring_vec = cation_position - ring_center
		dist = np.linalg.norm(cation_to_ring_vec)
		@@ -511,8 +510,8 @@ def get_formal_charge(atom):


		def is_salt_bridge(atom_i, atom_j):
		if np.abs(2.0 - np.abs(
		get_formal_charge(atom_i) - get_formal_charge(atom_j))) < 0.01:
		if np.abs(2.0 - np.abs(get_formal_charge(atom_i) - get_formal_charge(
		atom_j))) < 0.01:
		return True
		else:
		return False