Re: [Rdkit-discuss] MMFF94 atom typing OHs connected to aromatic heterocycles.

Thanks very much Paulo. Yours, Toby -- InhibOx Ltd On 15 April 2014 00:25, Paolo Tosco paolo.to...@unito.it wrote: Dear Toby, I checked the MMFF literature and indeed that hydrogen must be type 29; I just submitted a pull request with the bug fix. Apparently the test case that you

[Rdkit-discuss] MMFF94 atom typing OHs connected to aromatic heterocycles.

Hi, I've been using the MMFF94 forcefield and noticed an odd behaviour is a couple of molecules. phenolish1 = Chem.MolFromSmiles('Oc1ncccn1') phenolish2 = Chem.MolFromSmiles('Oc1ncncc1') prop1 = AllChem.MMFFGetMoleculeProperties(Chem.AddHs(phenolish1)) prop2 =

Re: [Rdkit-discuss] MMFF94 atom typing OHs connected to aromatic heterocycles.

Hi Toby, tonight I will check with the MMFF94 literature which is the current atom typing for that hydrogen and I'll get back to you. Thanks, cheers Paolo On 04/14/2014 03:42 PM, Toby Wright wrote: Hi, I've been using the MMFF94 forcefield and noticed an odd behaviour is a couple of