[Rdkit-discuss] Turn off warning in Huckel calculations.

[Jan H. J. <jhj...@ch...>]

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