...@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
Iowa City, Iowa 52242
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____
From: Bodle, Christopher R [christopher-bo...@uiowa.edu]
Sent: Thursday, September 17, 2015 8:47 AM
To: Greg Landrum
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] possible SMARTS translating mistake?
Gre
845
From: Maciek Wójcikowski [mac...@wojcikowski.pl]
Sent: Wednesday, September 16, 2015 3:22 AM
To: Bodle, Christopher R
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] possible SMARTS translating mistake?
Hi Christopher,
Since you
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
All,
I am working on a filtering code in python to search for substructure matches
against my hit list (in SMILES) and my filter lists (in SMARTS). My current
filter lists were copied from Rajarshi Guha's blog at
http://blog.rguha.net/?p=850.
While working on this I was working with the
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