Hello,
I have releases Chembience 0.2.6 - it switches Python from 3.6 to 3.7 and
updates RDKit to 2018.09.1. Just to mention it, the Docker images of all
previous releases are also still available from Dockerhub.
https://github.com/chembience/chembience/releases/tag/v0.2.6
Hi Greg,
Thanks for the detailed explanation. You are right that this is not a real
molecule; it came from applying a user-supplied reaction SMARTS. (The
reaction SMARTS was not the best-written perhaps, but that's
tangential...). I normally sanitize the products and skip those that fail
the
Thanks, I'll check it out.
Until now, it works pretty well!
By the way, I'm curious about the RWmol. What does it do and what is the
difference between GetMol() and EditableMol()?
On Tue, Oct 30, 2018 at 4:36 PM Greg Landrum wrote:
> Hi,
>
> I think this gist does what you're looking for:
>
Hi Ivan,
Short answer: I would not normally expect a second sanitization to fail if
the first succeeds, but your input SMILES is very odd and triggers a bug.
This is an interesting edge case for the sanitization code because it
includes a weird mix of aromatic and aliphatic atoms and bonds, I do
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