UFFOptimizeMolecule warning: Unrecognized atom type? #7213
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jennijones
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I am using UFF to optimise the geometry of the molecule with the following SMILES string:
B1=C2C(N(c3ccccc3)c3ccccc3)=CC=CC2N(c2ccccc2)c2ccccc21
My code for this is below:
The molecule is optimised successfully, but I get a warning message:
UFFTYPER: Unrecognized atom type: B_1 (0)
. Also, in the optimised structure, the boron atom is overlapping a carbon atom which doesn't look right. What could be the cause of this warning, and shouldn't the overlapping atoms mean that the structure was not successfully optimised?Beta Was this translation helpful? Give feedback.
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