Dear all,
I'm pleased to announce that the 2020.09 version of the RDKit is released.
The release notes are below.
The release files are on the github release page:
https://github.com/rdkit/rdkit/releases/tag/Release_2020_09_1
Binaries have been uploaded to anaconda.org
Hi Adelene,
In SMILES, there’s no way of distinguishing between unknown and
unspecified. Technically in a SMILES string it’s either specified or
unspecified. In an SDF you can also say you have a Rumsfeldian “known
unknown”.
Dave
On Thu, 22 Oct 2020 at 10:07, Adelene LAI wrote:
> Dear Paolo,
>
Dear Paolo,
Thanks for updating the gist - it's a really important resource for me and
probably future RDKit beginners too. Thanks.
I like your suggestion to add the unspecifiedBondStereoMeansUnknown flag to
SmilesParserParams. I think this way circumvents having to do a SS-match +
3 matches
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