Package | Description |
---|---|
org.openscience.cdk.isomorphism | |
org.openscience.cdk.layout | |
org.openscience.cdk.smiles.smarts |
Modifier and Type | Class and Description |
---|---|
class |
Ullmann
A structure pattern which utilises the Ullmann algorithm [Ullmann J R, An Algorithm for Subgraph Isomorphism, Journal of the Association for Computing Machinery, 1976, 23:?-?, doi:10.1145/321921.321925].
|
class |
VentoFoggia
A structure pattern which utilises the Vento-Foggia (VF) algorithm [Cordella Luigi P and Foggia Pasquale and Carlo Sansone and Vento Mario , A (Sub)Graph Isomorphism Algorithm for Matching Large Graphs, IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE, 2004, 26:10].
|
Modifier and Type | Method and Description |
---|---|
static Pattern |
VentoFoggia.findIdentical(IAtomContainer query)
Create a pattern which can be used to find molecules which are the same
as the
query structure. |
static Pattern |
Pattern.findIdentical(IAtomContainer query)
Create a pattern which can be used to find molecules which are the same
as the
query structure. |
static Pattern |
VentoFoggia.findIdentical(IAtomContainer query,
AtomMatcher atomMatcher,
BondMatcher bondMatcher)
Create a pattern which can be used to find molecules which are the same
as the
query structure. |
static Pattern |
VentoFoggia.findSubstructure(IAtomContainer query)
Create a pattern which can be used to find molecules which contain the
query structure. |
static Pattern |
Ullmann.findSubstructure(IAtomContainer query)
Create a pattern which can be used to find molecules which contain the
query structure. |
static Pattern |
Pattern.findSubstructure(IAtomContainer query)
Create a pattern which can be used to find molecules which contain the
query structure. |
static Pattern |
VentoFoggia.findSubstructure(IAtomContainer query,
AtomMatcher atomMatcher,
BondMatcher bondMatcher)
Create a pattern which can be used to find molecules which contain the
query structure. |
Modifier and Type | Method and Description |
---|---|
static TemplateHandler |
TemplateHandler.createFromSubstructure(Pattern ptrn,
IAtomContainer mol)
Create a template from a substructure pattern.
|
static TemplateHandler |
TemplateHandler.createFromSubstructure(Pattern ptrn,
Iterable<IAtomContainer> mols)
Create a template from a substructure pattern.
|
Modifier and Type | Class and Description |
---|---|
class |
SmartsPattern
A
Pattern for matching a single SMARTS query against multiple target
compounds. |
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