# import os # import py3Dmol # from rdkit import Chem # def visualize_complex(pdb_block, sdf_block, show_protein_surface=True, show_ligand=True, show_ligand_surface=True): # view = py3Dmol.view() # # Add protein to the canvas # view.addModel(pdb_block, 'pdb') # if show_protein_surface: # view.addSurface(py3Dmol.VDW, {'opacity': 0.7, 'color': 'white'}, {'model': -1}) # else: # view.setStyle({'model': -1}, {'cartoon': {'color': 'spectrum'}, 'line': {}}) # view.setStyle({'model': -1}, {"cartoon": {"style": "edged", 'opacity': 0}}) # # Add ligand to the canvas # if show_ligand: # view.addModel(sdf_block, 'sdf') # view.setStyle({'model': -1}, {'stick': {}}) # # view.setStyle({'model': -1}, {'cartoon': {'color': 'spectrum'}, 'line': {}}) # if show_ligand_surface: # view.addSurface(py3Dmol.VDW, {'opacity': 0.8}, {'model': -1}) # view.zoomTo() # return view # def visualize_data(data, root, show_ligand=True, show_surface=True): # protein_path = os.path.join(root, data.protein_filename) # ligand_path = os.path.join(root, data.ligand_filename) # with open(protein_path, 'r') as f: # pdb_block = f.read() # with open(ligand_path, 'r') as f: # sdf_block = f.read() # return visualize_complex(pdb_block, sdf_block, show_ligand=show_ligand, show_surface=show_surface) # def visualize_generated_mol(protein_filename, mol, root, show_surface=False, opacity=0.5): # protein_path = os.path.join(root, protein_filename) # with open(protein_path, 'r') as f: # pdb_block = f.read() # view = py3Dmol.view() # # Add protein to the canvas # view.addModel(pdb_block, 'pdb') # view.setStyle({'model': -1}, {'cartoon': {'color': 'spectrum'}, 'line': {}}) # mblock = Chem.MolToMolBlock(mol) # view.addModel(mblock, 'mol') # view.setStyle({'model': -1}, {'stick': {}, 'sphere': {'radius': 0.35}}) # if show_surface: # view.addSurface(py3Dmol.SAS, {'opacity': opacity}, {'model': -1}) # view.zoomTo() # return view # def MolTo3DView(mol, size=(300, 300), style="stick", surface=False, opacity=0.5): # """Draw molecule in 3D # Args: # ---- # mol: rdMol, molecule to show # size: tuple(int, int), canvas size # style: str, type of drawing molecule # style can be 'line', 'stick', 'sphere', 'carton' # surface, bool, display SAS # opacity, float, opacity of surface, range 0.0-1.0 # Return: # ---- # viewer: py3Dmol.view, a class for constructing embedded 3Dmol.js views in ipython notebooks. # """ # assert style in ('line', 'stick', 'sphere', 'carton') # viewer = py3Dmol.view(width=size[0], height=size[1]) # if isinstance(mol, list): # for i, m in enumerate(mol): # mblock = Chem.MolToMolBlock(m) # viewer.addModel(mblock, 'mol' + str(i)) # elif len(mol.GetConformers()) > 1: # for i in range(len(mol.GetConformers())): # mblock = Chem.MolToMolBlock(mol, confId=i) # viewer.addModel(mblock, 'mol' + str(i)) # else: # mblock = Chem.MolToMolBlock(mol) # viewer.addModel(mblock, 'mol') # viewer.setStyle({style: {}}) # if surface: # viewer.addSurface(py3Dmol.SAS, {'opacity': opacity}) # viewer.zoomTo() # return viewer