ful. I will need to digest the detailed
>>> information
>>> you have provided. I am somewhat familiar with recursive SMARTS. Thanks
>>> again.
>>>
>>> Regards,
>>> Jim Metz
>>>
>>>
>>>
>>>
>>&g
tm...@aol.com> <jamestm...@aol.com>
> Cc: RDKit Discuss <rdkit-discuss@lists.sourceforge.net>
> <rdkit-discuss@lists.sourceforge.net>
> Sent: Mon, Sep 11, 2017 11:15 am
> Subject: Re: [Rdkit-discuss] how to output multiple Kekule structures
>
>
> On Mon,
uss <rdkit-discuss@lists.sourceforge.net>
Sent: Mon, Sep 11, 2017 2:53 pm
Subject: Re: [Rdkit-discuss] how to output multiple Kekule structures
Hi Jim,
you can indeed enumerate all Kekulè structures for a molecule withinthe
RDKit using C
: Greg Landrum <greg.land...@gmail.com
<mailto:greg.land...@gmail.com>>
To: James T. Metz <jamestm...@aol.com <mailto:jamestm...@aol.com>>
Cc: RDKit Discuss <rdkit-discuss@lists.sourceforge.net
<mailto:rdkit-discuss@lists.sourceforge.net>>
Sent: Mon,
. Metz <jamestm...@aol.com>
Cc: RDKit Discuss <rdkit-discuss@lists.sourceforge.net>
Sent: Mon, Sep 11, 2017 11:15 am
Subject: Re: [Rdkit-discuss] how to output multiple Kekule structures
On Mon, Sep 11, 2017 at 5:55 PM, James T. Metz <jamestm...@aol.com> wrote:
Greg,
I need
gt;
> To: James T. Metz <jamestm...@aol.com>
> Cc: RDKit Discuss <rdkit-discuss@lists.sourceforge.net>
> Sent: Mon, Sep 11, 2017 10:31 am
> Subject: Re: [Rdkit-discuss] how to output multiple Kekule structures
>
> Hi Jim,
>
> The code currently has no way to enume
Rdkit-discuss] how to output multiple Kekule structures
Hi Jim,
The code currently has no way to enumerate Kekule structures. I don't recall
this coming up in the past and, to be honest, it doesn't seem all that
generally useful.
Perhaps there's an alternate way to solve the problem; what are
Hi Jim,
The code currently has no way to enumerate Kekule structures. I don't
recall this coming up in the past and, to be honest, it doesn't seem all
that generally useful.
Perhaps there's an alternate way to solve the problem; what are you trying
to do?
-greg
On Mon, Sep 11, 2017 at 5:04
Hello,
Suppose I read in an aromatic SMILES e.g., for benzene
c1c1
I would like to generate the major canonical resonance forms
and save the results as two separate molecules. Essentially
I am trying to generate
m1 = 'C1=CC=CC-C1'
m2 = 'C1C=CC=CC1'
Can
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