Re: [Rdkit-discuss] Further issue with reactions and chirality

Hi Toby, I can reproduce this behavior and agree that it looks like a bug. I'll take a look. -greg On Mon, Mar 31, 2014 at 12:49 PM, Toby Wright wrote: > Further investigation shows that this issue is not related to the reaction > code at all, it's a general SMILES canonicalisation bug I'm a

Re: [Rdkit-discuss] rdkit homebrew recipe moved to the rdkit organization

Hi, I've submitted some changes to the homebrew formula here: https://github.com/rdkit/homebrew-rdkit/pull/6 Also, to avoid having worry about the redirection working correctly, those using the formula may want to just point homebrew towards the new location: brew untap edc/rdkit brew

Re: [Rdkit-discuss] Further issue with reactions and chirality

Further investigation shows that this issue is not related to the reaction code at all, it's a general SMILES canonicalisation bug I'm afraid. Consider the following: > mol = Chem.MolFromSmiles("C1C[C@@H](CC)CC[C@@H](CC)1") > print Chem.MolToSmiles(mol, isomericSmiles=True) CC[C@@H]1CC[C@@H](CC)CC