Re: [Open Babel] Combine two SMARTS patterns

[Andreas M. <an...@ma...>]

Andrew Dalke wrote:
> On Mar 5, 2009, at 4:43 PM, Andreas Maunz wrote:
>> I was wondering if there is a possibility to combine two distinct  
>> smarts
>> patterns.
> 
> Given  c1ccccc1O and NccC, what should the merged query be?
> Possibilities where the most number of atoms are shared are:
> 
>     c1(N)cc(C)ccc1O
>     c1c(N)cc(C)cc1O
>     c1cc(N)cc(C)c1O
>     c1ccc(N)cc1(C)O  (which is impossible chemistry)
>     c1ccc(C)cc1(N)O  (which is impossible chemistry)
So I would need additional information about the actual original 
embedding of the fragments in the molecules to resolve this ambiguity...

 > It's possible to enumerate all maximum common substructure
 > between the two SMARTS
How can that be done?

Thank you, Andreas

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