Re: [Rdkit-discuss] Find structures with "non-organic" atoms

One minor refinement... Pat's answer can be made a bit more efficient by replacing the atom types which appear in both aromatic and aliphatic forms with the corresponding atom number queries and by moving the !#1 to the end. This should produce the same results as Pat's SMARTS: not_organic_pat =

Re: [Rdkit-discuss] Find structures with "non-organic" atoms

Hi Rafael, You might find the RDKitSearchSMARTS.py script helpful for filtering molecules using the SMARTS pattern Pat has provided in his response. For example: % RDKitSearchSMARTS.py -p