| AtomMappingTools |
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| AtomMatcher |
Defines compatibility checking of atoms for (subgraph)-isomorphism mapping.
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| BondMatcher |
Defines compatibility checking of bonds for (subgraph)-isomorphism mapping.
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| DfPattern |
The depth-first (DF) backtracking sub-structure matching algorithm so named
because it matches the molecule in a depth-first manner (bond by bond).
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| IsomorphismTester |
A too simplistic implementation of an isomorphism test for chemical graphs.
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| Mappings |
A fluent interface for handling (sub)-graph mappings from a query to a target
structure.
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| Pattern |
A structural pattern for finding an exact matching in a target compound.
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| SmartsStereoMatch |
Deprecated.
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| Transform |
Transform a molecule using a query pattern and a sequence of
TransformOps. |
| TransformOp |
A transform operation (TransformOp) describes a change to be made to some
mapped set of indexed atoms (0 ≤ idx < N).
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| Ullmann |
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| UniversalIsomorphismTester |
This class implements a multipurpose structure comparison tool.
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| VentoFoggia |
|