Hi Jan,
I've stopped creating standalone windows binaries now that the conda
packages are available.
Using conda makes the installation a lot simpler and saves me a fair amount
of time while doing the builds.
Is using the anaconda python distribution a problem for you?
On Thu, May 4, 2017 at
Rafal,
> this three Mols (m1, m2, m33) below should all represent nitrobenzene,
> right?
> >>> m33=Chem.MolFromSmarts('c1c1[N+](=O)[O-]')
> >>> m1=Chem.MolFromSmiles('c1c1[N+](=O)[O-]')
> >>> m2=Chem.MolFromSmiles('c1c1N(=O)(=O)')
>
I guess m33 represents nitrobenzene in a sense,
Greg,
Thx for answer, but it is still unclear for me. You wrote:
> So, the short answer to your question is: "yes". You will need to rewrite
> your SMARTS queries so that nitro groups are expressed consistently. If you
> want those queries to match what the RDKit's molecule processing code
>
Hi,
I was trying to find Python Windows binaries for the latest RDKit
release. I could find them for the older 2016_03_1 release on
SourceForge but had no luck finding anything newer on SourceForge or Github.
According to GitHub they should be there:
Hi Rafal,
The MolFromSmiles() code is intended to create a "normal" molecule and as
part of doing that some sanitization work is carried out (
http://www.rdkit.org/docs/RDKit_Book.html#molecular-sanitization). Part of
that includes standardizing nitro groups (as well as a few other functional
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