/// <summary> /// SmilesToAtomContainer /// </summary> /// <param name="smiles"></param> /// <returns></returns> public static IAtomContainer SmilesToAtomContainer(string smiles) { try { SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder); IAtomContainer mol = sp.parseSmiles(smiles); // may get "could not parse error" for some CorpIds, e.g.: 3401013, 3418008, 3428937 ConfigureAtomContainer(mol); return(mol); } catch (Exception ex) { ParseSmilesErrorCount++; LastParseSmilesError = ex.Message; throw new Exception(ex.Message, ex); } }