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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 | A query is a piece of topology, like a molecule, but nodes are
QueryAtoms and edges are QueryBonds.
QueryAtoms and QueryBonds are subclasses of QueryObjects
QueryObjects:
Different types exist:
equality
inequality (>,>=,<,<=)
range (within a min,max range)
set membership
and
or
xor
all can be negated
can have child queries (not part of topology) to support (and, or, xor)
Include num_match and optional presence functionality (to allow "one
or more", "maybe present" etc.) so we can do wildcard searches:
"does the molecule have two aldehydes separated by a chain of
conjugated carbons" (something like C(=O)[C=C]*C(=O))
QueryAtoms and QueryBonds have specific member data
(i.e. atomicNum, implicitValence, order, isAromatic, etc.).
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