...@dalkescientific.com]
Sent: Wednesday, September 16, 2015 5:23 PM
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] trouble with SMARTs interpretation of 'not
hydrogen'
On Sep 16, 2015, at 9:57 PM, Bodle, Christopher R wrote:
> I am having trouble with RDKit correctly interpreting the SMA
All,
I touched on this subject yesterday, but wanted to add some more information
today as I didn't receive a response yet. I am having trouble with RDKit
correctly interpreting the SMARTS character [!#1], which should be interpreted
as "any atom not hydrogen. Let me give you an example:
My
On Sep 16, 2015, at 9:57 PM, Bodle, Christopher R wrote:
> I am having trouble with RDKit correctly interpreting the SMARTS character
> [!#1], which should be interpreted as "any atom not hydrogen.
I've been looking at your emails but it's difficult for me to figure out what
you are doing. Can
Hello
This may be just an example that you picked out of many, however why don't
you just make this atom an 'any atom'? It's in a ring and normally hydrogen
don't come up in rings.
Best
Peter
On Thu, 17 Sep 2015 at 6:24 am, Andrew Dalke
wrote:
> On Sep 16, 2015, at
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