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29 lines
769 B
Plaintext
Executable File
29 lines
769 B
Plaintext
Executable File
A query is a piece of topology, like a molecule, but nodes are
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QueryAtoms and edges are QueryBonds.
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QueryAtoms and QueryBonds are subclasses of QueryObjects
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QueryObjects:
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Different types exist:
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equality
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inequality (>,>=,<,<=)
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range (within a min,max range)
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set membership
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and
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or
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xor
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all can be negated
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can have child queries (not part of topology) to support (and, or, xor)
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Include num_match and optional presence functionality (to allow "one
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or more", "maybe present" etc.) so we can do wildcard searches:
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"does the molecule have two aldehydes separated by a chain of
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conjugated carbons" (something like C(=O)[C=C]*C(=O))
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QueryAtoms and QueryBonds have specific member data
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(i.e. atomicNum, implicitValence, order, isAromatic, etc.).
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