Uses of Interface
org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer
-
-
Uses of IQueryAtomContainer in org.openscience.cdk.isomorphism.matchers
Classes in org.openscience.cdk.isomorphism.matchers that implement IQueryAtomContainer Modifier and Type Class Description class
QueryAtomContainer
Methods in org.openscience.cdk.isomorphism.matchers that return IQueryAtomContainer Modifier and Type Method Description IQueryAtomContainer
QueryAtomContainer. clone()
Clones this AtomContainer object and its content. -
Uses of IQueryAtomContainer in org.openscience.cdk.isomorphism.matchers.smarts
Constructors in org.openscience.cdk.isomorphism.matchers.smarts with parameters of type IQueryAtomContainer Constructor Description RecursiveSmartsAtom(IQueryAtomContainer query)
Deprecated.Creates a new instance -
Uses of IQueryAtomContainer in org.openscience.cdk.pharmacophore
Classes in org.openscience.cdk.pharmacophore that implement IQueryAtomContainer Modifier and Type Class Description class
PharmacophoreQuery
Represents a colleciton of pharmacophore groups and constraints. -
Uses of IQueryAtomContainer in org.openscience.cdk.smsd
Methods in org.openscience.cdk.smsd with parameters of type IQueryAtomContainer Modifier and Type Method Description void
Isomorphism. init(IQueryAtomContainer reactant, IAtomContainer product)
Deprecated. -
Uses of IQueryAtomContainer in org.openscience.cdk.smsd.algorithm.matchers
Constructors in org.openscience.cdk.smsd.algorithm.matchers with parameters of type IQueryAtomContainer Constructor Description DefaultMCSPlusAtomMatcher(IQueryAtom smartQueryAtom, IQueryAtomContainer container)
Deprecated.ConstructorDefaultVFAtomMatcher(IQueryAtom smartQueryAtom, IQueryAtomContainer container)
Deprecated.Constructor -
Uses of IQueryAtomContainer in org.openscience.cdk.smsd.algorithm.mcgregor
Methods in org.openscience.cdk.smsd.algorithm.mcgregor with parameters of type IQueryAtomContainer Modifier and Type Method Description protected void
QueryProcessor. process(IQueryAtomContainer query, IAtomContainer target, List<Integer> unmappedAtomsMolA, List<Integer> mappedAtoms, int counter)
Deprecated.Constructors in org.openscience.cdk.smsd.algorithm.mcgregor with parameters of type IQueryAtomContainer Constructor Description McGregor(IQueryAtomContainer source, IAtomContainer target, List<List<Integer>> mappings)
Deprecated.Constructor for the McGregor algorithm. -
Uses of IQueryAtomContainer in org.openscience.cdk.smsd.algorithm.mcsplus
Methods in org.openscience.cdk.smsd.algorithm.mcsplus with parameters of type IQueryAtomContainer Modifier and Type Method Description void
MCSPlusHandler. set(IQueryAtomContainer source, IAtomContainer target)
Deprecated.Initialise the query and target molecule. -
Uses of IQueryAtomContainer in org.openscience.cdk.smsd.algorithm.rgraph
Methods in org.openscience.cdk.smsd.algorithm.rgraph with parameters of type IQueryAtomContainer Modifier and Type Method Description void
CDKMCSHandler. set(IQueryAtomContainer source, IAtomContainer target)
Deprecated.Initialise the query and target molecule.void
CDKSubGraphHandler. set(IQueryAtomContainer source, IAtomContainer target)
Deprecated.Initialise the query and target molecule. -
Uses of IQueryAtomContainer in org.openscience.cdk.smsd.algorithm.single
Methods in org.openscience.cdk.smsd.algorithm.single with parameters of type IQueryAtomContainer Modifier and Type Method Description protected List<Map<IAtom,IAtom>>
SingleMapping. getOverLaps(IQueryAtomContainer source, IAtomContainer target, boolean removeHydrogen)
Deprecated.Returns single mapping solutions.void
SingleMappingHandler. set(IQueryAtomContainer source, IAtomContainer target)
Deprecated.Initialise the query and target molecule. -
Uses of IQueryAtomContainer in org.openscience.cdk.smsd.algorithm.vflib
Methods in org.openscience.cdk.smsd.algorithm.vflib with parameters of type IQueryAtomContainer Modifier and Type Method Description void
VFlibMCSHandler. set(IQueryAtomContainer source, IAtomContainer target)
Deprecated.Initialise the query and target molecule.void
VFlibSubStructureHandler. set(IQueryAtomContainer source, IAtomContainer target)
Deprecated.Initialise the query and target molecule.void
VFlibTurboHandler. set(IQueryAtomContainer source, IAtomContainer target)
Deprecated.Initialise the query and target molecule. -
Uses of IQueryAtomContainer in org.openscience.cdk.smsd.algorithm.vflib.query
Constructors in org.openscience.cdk.smsd.algorithm.vflib.query with parameters of type IQueryAtomContainer Constructor Description QueryCompiler(IQueryAtomContainer molecule)
Deprecated.Construct query object from the molecule -
Uses of IQueryAtomContainer in org.openscience.cdk.smsd.interfaces
Methods in org.openscience.cdk.smsd.interfaces with parameters of type IQueryAtomContainer Modifier and Type Method Description abstract void
AbstractMCS. init(IQueryAtomContainer source, IAtomContainer target)
Deprecated.initialize query and target molecules.void
IMCSBase. set(IQueryAtomContainer source, IAtomContainer target)
Deprecated.Initialise the query and target molecule.
-