On Jun 12, 2018, at 18:00, Bennion, Brian via Rdkit-discuss
wrote:
> Does RDkit support boron in SMILES strings? We have a number of compounds
> for which rdkit parsing is not successful. The commonality is that there is
> a B or b listed in the string.
RDKit supports boron, including
Hello
Does RDkit support boron in SMILES strings? We have a number of compounds for
which rdkit parsing is not successful. The commonality is that there is a B or
b listed in the string.
Thank you for any help.
Brian Bennion
LLNL
Hi Greg,
To complete the issue:
(i) The bug / behavior is also present using the KNIME's RDKit One Component
Reaction node: the rsmarts1 leads to chirality inversion, but not the rsmarts2.
(ii) Swapping the right side between the two the reaction SMARTS still leads to
different results, and
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