Rajarshi, thanks for your help on the SMARTSQueryTool.
I tried to look back at the history of the SQT and UIT, but am unclear on
the algorithm used. Is it Ullman, VF2, Hanser, or a mishmash? The
description of UIT in the Javadoc says Hanser, but based on recent blog
postings, it seems as though SQT might use Ullman, and I was under the
impression that SQT is a wrapper of UIT.
Does SQT.matches(IAtomContainer atomContainer) return after a single match
or does it find all matches first? If the latter, would there be any
problems extending the method to a type like
SQT.matches(IAtomContainer atomContainer, boolean forceInitialization,
boolean singleMatch) where the method would immediately return True on
finding a single match if set to True? Obviously, one would have to be
careful to not use countMatches, etc.
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