Hi Jim,
Could you use the 'NOT' logical operator (!) in combination with recursive
SMARTS to eliminate the cross-matches?
Cheers,
Dante
On Tue, Sep 19, 2017 at 9:13 AM, James T. Metz via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> Hello,
>
> Is it possible to write a single SMARTS for two separate patterns involving
> a Boolean OR?
>
> For example, I want to write a single SMARTS that can match the
> patterns of
>
> [C]-[C]
>
> or
>
> [N]-[N]
>
> I realize that I could write something like
>
> [C,N]-[C,N]
>
> but that would also match "cross" patterns such as
>
> CN and NC which I don't want.
>
> I have tried to write
>
> ([C]-[C]), ([N\-[N]) but I have not been able to get that syntax or
> related
> expressions (variations of parentheses, brackets, etc) to work.
>
> Hence, if someone knows how to combine separate SMARTS expressions into
> a single expression with a Boolean OR, I would be grateful. Thank you.
>
> Regards,
> Jim Metz
>
>
>
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