Hi there RDKitters,
I'm (round) tripping a lot these days. First it was InChIs now it's kekule
radical Nitrogen atoms.
The round trip SMILES -> RDKit Mol -> SMILES -> RDKit Mol fails, but I
don't think it should (if it was successfully instanced to an RDKit
molecule the first time, converting it to SMILES and back to the molecule
should not 'break' my molecule subsequently). Note that the non-radical
versions of the molecules work.
Here's my notebook explaining the problem: http://goo.gl/Ma9klv
Perhaps, bug #340 ( https://github.com/rdkit/rdkit/issues/340 ) is more
general than first thought, and doesn't apply only to CTABs? This somehow
looks related.
Good Thursday!
-
Jean-Paul Ebejer
Early Stage Researcher
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