On Thu, Aug 6, 2009 at 12:00 PM, <nls...@users.sourceforge.net> wrote:
> Hi,
>
> are the fingerprints also intended to work with QueryAtomContainers
> created from SMARTS?
> The comment about handling of pseudo atoms suggests they can not be
> used to speed up SMARTS substructure search. Is there an other way to
> filter out some non-matching molecules easily before matching?
Fingerprints wont work with query atom containers. In general, unless the
SMARTS query is analyzed to extract constant portions, you can't use
fingerprints to speed up SMARTS searches
--
Rajarshi Guha
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