Hi Ivan,
On Wed, Mar 7, 2018 at 8:58 PM, Ivan Tubert-Brohman <
ivan.tubert-broh...@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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