Modifier and Type | Class and Description |
---|---|
class |
QueryAtomContainer |
Modifier and Type | Method and Description |
---|---|
IQueryAtomContainer |
RecursiveSmartsAtom.getRecursiveQuery() |
Modifier and Type | Method and Description |
---|---|
void |
RecursiveSmartsAtom.setRecursiveQuery(IQueryAtomContainer query) |
Constructor and Description |
---|
RecursiveSmartsAtom(IQueryAtomContainer query)
Creates a new instance
|
Modifier and Type | Class and Description |
---|---|
class |
PharmacophoreQuery
Represents a colleciton of pharmacophore groups and constraints.
|
Modifier and Type | Method and Description |
---|---|
void |
Isomorphism.init(IQueryAtomContainer reactant,
IAtomContainer product) |
Constructor and Description |
---|
DefaultMCSPlusAtomMatcher(IQueryAtom smartQueryAtom,
IQueryAtomContainer container)
Constructor
|
DefaultVFAtomMatcher(IQueryAtom smartQueryAtom,
IQueryAtomContainer container)
Constructor
|
Constructor and Description |
---|
McGregor(IQueryAtomContainer source,
IAtomContainer target,
List<List<Integer>> _mappings)
Constructor for the McGregor algorithm.
|
Modifier and Type | Method and Description |
---|---|
void |
MCSPlusHandler.set(IQueryAtomContainer source,
IAtomContainer target)
Initialise the query and target molecule.
|
Modifier and Type | Method and Description |
---|---|
void |
CDKSubGraphHandler.set(IQueryAtomContainer source,
IAtomContainer target)
Initialise the query and target molecule.
|
void |
CDKMCSHandler.set(IQueryAtomContainer source,
IAtomContainer target)
Initialise the query and target molecule.
|
Modifier and Type | Method and Description |
---|---|
void |
SingleMappingHandler.set(IQueryAtomContainer source,
IAtomContainer target)
Initialise the query and target molecule.
|
Modifier and Type | Method and Description |
---|---|
void |
VFlibTurboHandler.set(IQueryAtomContainer source,
IAtomContainer target)
Initialise the query and target molecule.
|
void |
VFlibSubStructureHandler.set(IQueryAtomContainer source,
IAtomContainer target)
Initialise the query and target molecule.
|
void |
VFlibMCSHandler.set(IQueryAtomContainer source,
IAtomContainer target)
Initialise the query and target molecule.
|
Constructor and Description |
---|
QueryCompiler(IQueryAtomContainer molecule)
Construct query object from the molecule
|
Modifier and Type | Method and Description |
---|---|
abstract void |
AbstractMCS.init(IQueryAtomContainer source,
IAtomContainer target)
initialize query and target molecules.
|
void |
IMCSBase.set(IQueryAtomContainer source,
IAtomContainer target)
Initialise the query and target molecule.
|