[n]1:[c]:[c]:[c]:[c]:[c]1.
>> >
>> > Is there a SMARTS expression that would capture 2 exclusions?
>> >
>> > Perhaps this is getting too clumsy! It might be better to have one or
>> more
>> > inclusion SMARTS and one or more exclusion SMARTS,
t;
> > 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.
>
1c1'
> > 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,
&
= '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,
> Jim Metz
>
>
>
>
> -Or
;
> etc...
>
> Hmmm... any other ideas, suggestions, comments?
>
> Thanks again.
>
> Regards,
> Jim Metz
>
>
>
>
> -Original Message-
> From: Chris Earnshaw
> To: James T. Metz
> Cc: Rdkit-discuss@lists.sourceforge.net sourceforge.net>
>
Regards,
Jim Metz
-Original Message-
From: Chris Earnshaw
To: James T. Metz
Cc: 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 done with recursive SMARTS, though the synt
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 6-ri
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