[Rdkit-discuss] SMARTS substructure queries with SQL conjunctions

2017-03-20 Thread Akos Kokai
)) Out[6]: True In [7]: mSe.HasSubstructMatch(Chem.MolFromSmarts('[C!H0,c!H0]')) Out[7]: True In [8]: mAu.HasSubstructMatch(Chem.MolFromSmarts('[C!H0,c!H0]')) Out[8]: False Akos Kokai <http://kaios.net/> PhD candidate, Department of Environmental Sci

Re: [Rdkit-discuss] SMARTS substructure queries with SQL conjunctions

2017-03-21 Thread Akos Kokai
nts (!). I will re-examine or redo that when I get a chance (and come back to you if it ends up still looking like an RDKit-related problem after all). Once again, thank you for your help. Yours, Akos Akos Kokai <http://kaios.net/> PhD candidate, Department of Environmental Science, P