[Rdkit-discuss] Turn off warning in Huckel calculations.
Open-Source Cheminformatics and Machine Learning
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From: Jan H. J. <jhj...@ch...> - 2019-12-10 10:43:11
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I am using the new Huckel feature to find bonded atoms using bond orders (https://github.com/jensengroup/xyz2mol : xyz2AC_huckel). This means I am doing a calculation in a mol object with no bonds based xyz coordinates I read in, including hydrogens. A calculation on water gives the following warning !!! Warning !!! Distance between atoms 2 and 1 (0.962107 A) is suspicious. !!! Warning !!! Distance between atoms 3 and 1 (0.962107 A) is suspicious. where atom 2 and 3 are Hs. I believe this warning is because there are no bonds defined. Is there a way to turn off this warning? rdBase.DisableLog('rdApp.error’) doesn’t work. Best regards, Jan |