Hi Greg,
Thank you. After more thought I decided that query-to-query matching is not
the best way to go for my task, regardless of what it does with recursive
SMARTS, so don't lose sleep about it on my behalf. :-) Still, it's good to
know about this behavior for future reference.
Best,
Ivan
On Fri, Mar 9, 2018 at 12:13 AM, Greg Landrum <greg.land...@gmail.com>
wrote:
> Hi Ivan,
>
> On Wed, Mar 7, 2018 at 8:58 PM, Ivan Tubert-Brohman <ivan.tubert-brohman@
> schrodinger.com> wrote:
>
>>
>> Is it reasonable to expect that a SMARTS should match itself when
>> useQueryQueryMatches=True?
>>
>
> Not my favorite kind of answer to give, but... "it depends"
>
>
>> query = Chem.MolFromSmarts('[C;!$(C=O)]Cl')
>> query.HasSubstructMatch(query, useQueryQueryMatches=True)
>>
>> The above returns False. Without useQueryQueryMatches, it returns True,
>> but I think I need useQueryQueryMatches for my application because
>> queries are not generally valid molecules, and in some cases
>> HasSubstructMatch ends up raising exceptions (for example when the
>> SMARTS specifies hydrogen counts).
>>
>> If I remove the recursive part of the SMARTS above, I get a match, so I
>> suspect that the query-query search doesn't play well with recursive SMARTS.
>>
>
> That is the expected, though not particularly nice, behavior. The code is
> currently quite conservative about when it says that two queries match each
> other: if it sees a recursive query it just says "no".
> There may be a straightforward fix for this, but in general making the
> query-query matcher more flexible is one of those "it would be so cool, but
> it's soooo much work" projects, so I'm not going to make any promises.
>
> Best,
> -greg
>
>
>
>
>> Best,
>> Ivan
>>
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