Dear RdKit Users! Following the tutorial I am trying to use the following function to automatically make 2D sketches for ligands in PDB format which works fine
resolution = (350,350) def draw_mol_from_dir(mol_dir: Path, ouput_dir: Path): for mol_file in mol_dir.iterdir(): if mol_file.suffix == mol_file_extension: mol = Chem.MolFromPDBFile(str(mol_file)) if mol: AllChem.Compute2DCoords(mol) Draw.MolToFile(mol, Path(ouput_dir, mol_file.stem + ".png"), size=resolution) else: print(mol_file, " couldn't be red as molecule by rdkit.") Now I am trying to customize alitle bit the representation of molecules using modified function: def draw_mol_from_dir(mol_dir: Path, ouput_dir: Path): for mol_file in mol_dir.iterdir(): if mol_file.suffix == mol_file_extension: mol = Chem.MolFromPDBFile(str(mol_file)) if mol: AllChem.Compute2DCoords(mol) print("The portrait of", mol_file.stem, "has been painted. Go next !") d = rdMolDraw2D.MolDraw2DCairo(resolution[0], resolution[1]) d.drawOptions().addStereoAnnotation = True d.drawOptions().addAtomIndices = True d.DrawMolecule(mol) d.FinishDrawing() d.WriteDrawingText(str(Path(ouput_dir, mol_file.stem + ".png"))) else: print(mol_file, " couldn't be red as molecule by rdkit.") basically I like more the second representation but I noticed that the information about the chirality of the ligands is missed (compared to the first function), even if the addStereoAnnotation = True has been activated. How I could fix it? _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss