Hi Greg,
> Using conda makes the installation a lot simpler and saves me a fair
amount of time while doing the builds.
Sounds like a good deal.
> Is using the anaconda python distribution a problem for you?
Actually not. I was concerned about its support for other packages, but
it comes
Dear Mailinglist-members,
in rdkit, when doing a MCS search for molecules bearing a chirality
center, (how) is it possible to preserve the stereochemical information
when exporting the subgraph to a SMARTS string?
Consider the following three molecules:
>>> mol_ccw =
Hi Thilo,
This is a bug in the generation of the SMARTS from the MCS code. It's not a
new one and I was pretty sure that it had already been filed in github, but
I can't seem to find it. I'll file the bug report and will hopefully be
able to get it fixed in the not-too-distant future.
-greg
Curt & Greg,
Thx for clarification.
> But it's not clear to me why you would need to query in this way.
in my code I use(d) smarts as a smiles with extra features ("regex",
atom numbering). As far as I remember I had some problem with smiles
and therefore decided to switch to smarts. Now I
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