Re: [Open Babel] Combine two SMARTS patterns

[Rajarshi G. <rg...@in...>]

On Mar 7, 2009, at 12:21 AM, Rajarshi Guha wrote:

>
> On Mar 6, 2009, at 11:15 PM, Andrew Dalke wrote:
>
>> On Mar 7, 2009, at 1:37 AM, Rajarshi Guha wrote:
>>> In the CDK you can get the AST for a given SMARTS query - I suppose
>>> you could then play with the two AST's
>>
>> FROWNS also has a tokenizer for SMARTS, written in Python.
>>
>> But the tree isn't enough - you need to turn it into a graph to do
>> the MCS.
>
>
> I'm not sure I understand - the tree is a graph


Actually, it seems that one can walk the AST to generate a 'query  
molecule' as shown in the Javadocs for SmartsQueryVisitor.

Now, given two queries, one ends up with two IQueryAtomContainers -  
but the CDK UIT doesn't allow one to do a matching in this case. So  
the mechanics needs some fiddling, but it seems that it should be  
doable.

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Rajarshi Guha  <rg...@in...>
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