mail.com]
> Sent: Thursday, October 05, 2017 08:46
> To: Bennion, Brian
> Cc: RDKit Discuss (rdkit-discuss@lists.sourceforge.net) <
> rdkit-discuss@lists.sourceforge.net>
> Subject: Re: [Rdkit-discuss] nitrogen valence issues
>
> Hi
>
> Some interesting differences i
.
Bran
-Original Message-
From: Chris Earnshaw [mailto:cgearns...@gmail.com]
Sent: Thursday, October 05, 2017 08:46
To: Bennion, Brian
Cc: RDKit Discuss (rdkit-discuss@lists.sourceforge.net)
Subject: Re: [Rdkit-discuss] nitrogen valence issues
Hi
Some
___
> From: Chris Earnshaw
> Sent: Thursday, October 5, 2017 12:04:02 AM
> To: Bennion, Brian; RDKit Discuss (rdkit-discuss@lists.sourceforge.net)
> Subject: Re: [Rdkit-discuss] nitrogen valence issues
>
> Hi
>
> Be aware that there is a problem with
)
Subject: Re: [Rdkit-discuss] nitrogen valence issues
Hi
Be aware that there is a problem with one of the azide groups in CHEMBL592333 -
in SMILES it's '-N=[NH+]-[NH-]' rather than '-N=[N+]=[N-]. This doesn't render
the structure chemically invalid but it's probably
Hi
Be aware that there is a problem with one of the azide groups in
CHEMBL592333 - in SMILES it's '-N=[NH+]-[NH-]' rather than '-N=[N+]=[N-].
This doesn't render the structure chemically invalid but it's probably
wrong.
What's the provenance of your SD file? It isn't the same as as a fresh
downlo
Hi Brian,
When you pasted that into the email the formatting of the mol block did end
up screwed up, which makes this hard to reproduce.
Could you please attach the mol block to the message as a file?
-greg
On Thu, Oct 5, 2017 at 2:21 AM, Bennion, Brian wrote:
> Hello,
>
> After looking at the
Hello,
After looking at the email list and seeing that this error has cropped up
several times for aromatic/aliphatic heterocyclic nitrogens I still haven't
been able to resolve the valence =4 error for one of the azo groups in a
molecule that has 7. The first couple of azo groups seem to be in
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