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
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