[Rdkit-discuss] Mol does not produce readable smiles

Hi all, This is my first post on the rdkit mailing list, but I've been using it for a few months now (and think it's awesome by the way). I've found a slightly quirky behaviour. Rdkit can read in the below mol block but then the smiles it produces cannot be read in again. I think the problem

Re: [Rdkit-discuss] Mol does not produce readable smiles

Hi Anthony, On Fri, Jul 26, 2013 at 4:56 AM, Anthony Bradley anthony.brad...@worc.ox.ac.uk wrote: Hi all, ** ** This is my first post on the rdkit mailing list, but I’ve been using it for a few months now (and think it’s awesome by the way). ** Welcome! and thanks! **

[Rdkit-discuss] [RDKit-Discuss]: Aromatic Heavy Atoms

Dear RDKiters, I'm creating a descriptor for estimating water solubility (clogSw) base on the following article of Delaney (doi:10.1021/ci034243x). J. S. Delaney, “ESOL: Estimating Aqueous Solubility Directly from Molecular Structure,” *Journal of Chemical Information and Modeling*, vol. 44,

Re: [Rdkit-discuss] [RDKit-Discuss]: Aromatic Heavy Atoms

Hi Christos, On Friday, July 26, 2013, Christos Kannas wrote: One of the descriptors used is Aromatic Proportion, that is the proportion of heavy atoms of the molecule that are in aromatic ring. So in order to find the aromatic heavy atoms I use GetSubstructMatches(...) with query SMARTS