Adding some more int casts (e9e11d4d) · Commits · 钟慕尧 / deepchem

deepchem/feat/grid_featurizer.py

+4 −4

Original line number	Diff line number	Diff line
		@@ -546,7 +546,7 @@ def _featurize_splif(protein_xyz, protein, ligand_xyz, ligand, contact_bins,
		def _compute_ring_center(mol, ring):
		ring_xyz = np.zeros((len(ring._path), 3))
		for i, atom_idx in enumerate(ring._path):
		atom = mol.GetAtom(atom_idx)
		atom = mol.GetAtom(int(atom_idx))
		ring_xyz[i, :] = [atom.x(), atom.y(), atom.z()]
		ring_centroid = _compute_centroid(ring_xyz)
		return ring_centroid
		@@ -555,7 +555,7 @@ def _compute_ring_normal(mol, ring):
		points = np.zeros((3,3))
		for i, atom_idx in enumerate(ring._path):
		if i == 3: break
		atom = mol.GetAtom(atom_idx)
		atom = mol.GetAtom(int(atom_idx))
		points[i,:] = [atom.x(), atom.y(), atom.z()]

		v1 = points[1,:] - points[0,:]
		@@ -718,8 +718,8 @@ def _compute_salt_bridges(protein_xyz, protein, ligand_xyz, ligand, pairwise_dis
		contacts = np.nonzero(pairwise_distances < 5.0)
		contacts = zip(contacts[0], contacts[1])
		for contact in contacts:
		protein_atom = protein.GetAtom(contact[0]+1)
		ligand_atom = ligand.GetAtom(contact[1]+1)
		protein_atom = protein.GetAtom(int(contact[0]+1))
		ligand_atom = ligand.GetAtom(int(contact[1]+1))
		if _is_salt_bridge(protein_atom, ligand_atom):
		salt_bridge_contacts.append(contact)
		return salt_bridge_contacts