MARTS, and write code
>> > to remove those groups of atoms that are coming from the exclusion
>> SMARTS.
>> >
>> > Any ideas for PYTHON/RDkit code? Something like
>> >
>> > test_smiles = 'c1c1'
>> > inclusion_pattern = '[a]1:[a]:[a
gt; test_smiles = 'c1c1'
> > inclusion_pattern = '[a]1:[a]:[a]:[a]:[a]:[a]1'
> > exclusion_pattern = '[n]1:[c]:[c]:[c]:[c]:[c]1'
> > etc...
> >
> > Hmmm... any other ideas, suggestions, comments?
> >
> > Thanks again.
> >
> > Regards,
> >
a]1:[a]:[a]:[a]:[a]:[a]1'
> > exclusion_pattern = '[n]1:[c]:[c]:[c]:[c]:[c]1'
> > etc...
> >
> > Hmmm... any other ideas, suggestions, comments?
> >
> > Thanks again.
> >
> > Regards,
> > Jim Metz
> >
> >
> >
> >
> >
m>
> To: James T. Metz <jamestm...@aol.com>
> Cc: Rdkit-discuss@lists.sourceforge.net
> <rdkit-discuss@lists.sourceforge.net>
> Sent: Sun, Sep 24, 2017 4:01 am
> Subject: Re: [Rdkit-discuss] need SMARTS query with a specific exclusion
>
> Hi Jim
>
> It can be
as, suggestions, comments?
>
> Thanks again.
>
> Regards,
> Jim Metz
>
>
>
>
> -Original Message-
> From: Chris Earnshaw <cgearns...@gmail.com>
> To: James T. Metz <jamestm...@aol.com>
> Cc: Rdkit-discuss@lists.sourceforge.net <rdkit-discus
--Original Message-
From: Chris Earnshaw <cgearns...@gmail.com>
To: James T. Metz <jamestm...@aol.com>
Cc: Rdkit-discuss@lists.sourceforge.net <rdkit-discuss@lists.sourceforge.net>
Sent: Sun, Sep 24, 2017 4:01 am
Subject: Re: [Rdkit-discuss] need SMARTS query with a specific exclu
Hi Jim
It can be done with recursive SMARTS, though the syntax is a bit
painful This may do what you want -
[$(a);!$(n1(C)ccc(=O)nc1=O);!$(c1cc(=O)nc(=O)n1C);!$(c1c(=O)nc(=O)n(C)c1);!$(c(=O)1nc(=O)n(C)cc1);!$(n1c(=O)n(C)ccc1=O);!$(c(=O)1n(C)ccc(=O)n1)]:1:a:a:a:a:a:1
Its basically the general
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