On Nov 18, 2019, at 17:40, David Cosgrove <davidacosgrov...@gmail.com> wrote: > > Point taken. I don’t think you’d be able to get RDKit to spit such SMILES > strings out unless you tortured it pretty hard, however.
Did someone mention one of my favorite things to do? :) See: http://dalkescientific.com/writings/diary/archive/2010/12/28/reordering_smiles.html Note that that code does not preserve stereochemistry. It's for Python 2, so change the: available_closures = range(100) to available_closures = list(range(100)) to make it work under Python 3. Here's what it looks like: >>> from x import reordered_smiles >>> from rdkit import Chem >>> mol = Chem.MolFromSmiles("OCCl") >>> atoms = list(mol.GetAtoms()) >>> reordered_smiles(mol, [atoms[1], atoms[0], atoms[2]]) '[CH2]12.[OH1]1.[Cl]2' Andrew da...@dalkescientific.com _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
