Uses of Interface
org.openscience.cdk.interfaces.IAtomContainerSet
-
-
Uses of IAtomContainerSet in org.openscience.cdk
Classes in org.openscience.cdk that implement IAtomContainerSet Modifier and Type Class Description class
AtomContainerSet
A set of AtomContainers.class
RingSet
Maintains a set of Ring objects.class
Substance
An implementation of theISubstance
interface.Fields in org.openscience.cdk declared as IAtomContainerSet Modifier and Type Field Description protected IAtomContainerSet
Reaction. agents
These are the used solvent, catalysts etc that normally appear above the reaction arrowprotected IAtomContainerSet
Reaction. products
protected IAtomContainerSet
Reaction. reactants
protected IAtomContainerSet
ChemModel. setOfMolecules
A MoleculeSet.Methods in org.openscience.cdk that return IAtomContainerSet Modifier and Type Method Description IAtomContainerSet
Reaction. getAgents()
Returns a MoleculeSet containing the agents in this reaction.IAtomContainerSet
ChemModel. getMoleculeSet()
Returns the MoleculeSet of this ChemModel.IAtomContainerSet
Reaction. getProducts()
Returns a MoleculeSet containing the products of this reaction.IAtomContainerSet
Reaction. getReactants()
Returns a MoleculeSet containing the reactants in this reaction.Methods in org.openscience.cdk with parameters of type IAtomContainerSet Modifier and Type Method Description void
AtomContainerSet. add(IAtomContainerSet atomContainerSet)
Adds all atomContainers in the AtomContainerSet to this container.void
ChemModel. setMoleculeSet(IAtomContainerSet setOfMolecules)
Sets the MoleculeSet of this ChemModel.void
Reaction. setProducts(IAtomContainerSet setOfMolecules)
Assigns a MoleculeSet to the products of this reaction.void
Reaction. setReactants(IAtomContainerSet setOfMolecules)
Assigns a MoleculeSet to the reactants in this reaction. -
Uses of IAtomContainerSet in org.openscience.cdk.charges
Methods in org.openscience.cdk.charges with parameters of type IAtomContainerSet Modifier and Type Method Description double[][]
GasteigerPEPEPartialCharges. assignrPiMarsilliFactors(IAtomContainerSet setAc)
Method which stores and assigns the factors a,b,c and CHI+. -
Uses of IAtomContainerSet in org.openscience.cdk.debug
Classes in org.openscience.cdk.debug that implement IAtomContainerSet Modifier and Type Class Description class
DebugAtomContainerSet
Debugging data class.class
DebugRingSet
Debugging data class.class
DebugSubstance
Debugging data class.Methods in org.openscience.cdk.debug that return IAtomContainerSet Modifier and Type Method Description IAtomContainerSet
DebugReaction. getAgents()
Returns a MoleculeSet containing the agents in this reaction.IAtomContainerSet
DebugChemModel. getMoleculeSet()
Returns the MoleculeSet of this ChemModel.IAtomContainerSet
DebugReaction. getProducts()
Returns a MoleculeSet containing the products of this reaction.IAtomContainerSet
DebugReaction. getReactants()
Returns a MoleculeSet containing the reactants in this reaction.Methods in org.openscience.cdk.debug with parameters of type IAtomContainerSet Modifier and Type Method Description void
DebugAtomContainerSet. add(IAtomContainerSet atomContainerSet)
Adds all atomContainers in the AtomContainerSet to this container.void
DebugSubstance. add(IAtomContainerSet atomContainerSet)
Adds all atomContainers in the AtomContainerSet to this container.void
DebugChemModel. setMoleculeSet(IAtomContainerSet setOfMolecules)
Sets the MoleculeSet of this ChemModel.void
DebugReaction. setProducts(IAtomContainerSet products)
Assigns a MoleculeSet to the products of this reaction.void
DebugReaction. setReactants(IAtomContainerSet reactants)
Assigns a MoleculeSet to the reactants in this reaction. -
Uses of IAtomContainerSet in org.openscience.cdk.graph
Methods in org.openscience.cdk.graph that return IAtomContainerSet Modifier and Type Method Description static IAtomContainerSet
ConnectivityChecker. partitionIntoMolecules(IAtomContainer container)
Partitions the atoms in an AtomContainer into covalently connected components.static IAtomContainerSet
ConnectivityChecker. partitionIntoMolecules(IAtomContainer container, int[] components)
Split a molecule based on the provided component array. -
Uses of IAtomContainerSet in org.openscience.cdk.graph.invariant
Methods in org.openscience.cdk.graph.invariant that return IAtomContainerSet Modifier and Type Method Description static IAtomContainerSet
ConjugatedPiSystemsDetector. detect(IAtomContainer ac)
Detect all conjugated pi systems in an AtomContainer. -
Uses of IAtomContainerSet in org.openscience.cdk.interfaces
Subinterfaces of IAtomContainerSet in org.openscience.cdk.interfaces Modifier and Type Interface Description interface
IRingSet
Maintains a set of Ring objects.interface
ISubstance
A chemical substance that consists of one or more chemical structures.Methods in org.openscience.cdk.interfaces that return IAtomContainerSet Modifier and Type Method Description IAtomContainerSet
IReaction. getAgents()
Returns a IAtomContaineSet containing the agents in this reaction.IAtomContainerSet
IChemModel. getMoleculeSet()
Returns the IAtomContainerSet of this ChemModel.IAtomContainerSet
IReaction. getProducts()
Returns a IAtomContaineSet containing the products of this reaction.IAtomContainerSet
IReaction. getReactants()
Returns a IAtomContaineSet containing the reactants in this reaction.Methods in org.openscience.cdk.interfaces with parameters of type IAtomContainerSet Modifier and Type Method Description void
IAtomContainerSet. add(IAtomContainerSet atomContainerSet)
Adds all atomContainers in the AtomContainerSet to this container.void
IChemModel. setMoleculeSet(IAtomContainerSet setOfMolecules)
Sets the IAtomContainerSet of this ChemModel.void
IReaction. setProducts(IAtomContainerSet products)
Assigns a IAtomContaineSet to the products of this reaction.void
IReaction. setReactants(IAtomContainerSet reactants)
Assigns a IAtomContaineSet to the reactants in this reaction. -
Uses of IAtomContainerSet in org.openscience.cdk.io
Methods in org.openscience.cdk.io with parameters of type IAtomContainerSet Modifier and Type Method Description void
SMILESWriter. writeAtomContainerSet(IAtomContainerSet som)
Writes a list of molecules to an OutputStream. -
Uses of IAtomContainerSet in org.openscience.cdk.io.cml
Fields in org.openscience.cdk.io.cml declared as IAtomContainerSet Modifier and Type Field Description protected IAtomContainerSet
CMLCoreModule. currentMoleculeSet
-
Uses of IAtomContainerSet in org.openscience.cdk.io.pubchemxml
Methods in org.openscience.cdk.io.pubchemxml that return IAtomContainerSet Modifier and Type Method Description IAtomContainerSet
PubChemXMLHelper. parseCompoundsBlock(XMLStreamReader parser)
-
Uses of IAtomContainerSet in org.openscience.cdk.layout
Methods in org.openscience.cdk.layout that return IAtomContainerSet Modifier and Type Method Description IAtomContainerSet
TemplateHandler. getMappedSubstructures(IAtomContainer molecule)
Checks if one of the loaded templates is a substructure in the given Molecule and returns all matched substructures in a IAtomContainerSet. -
Uses of IAtomContainerSet in org.openscience.cdk.libio.cml
Methods in org.openscience.cdk.libio.cml with parameters of type IAtomContainerSet Modifier and Type Method Description org.xmlcml.cml.element.CMLMoleculeList
Convertor. cdkAtomContainerSetToCMLList(IAtomContainerSet moleculeSet)
-
Uses of IAtomContainerSet in org.openscience.cdk.modeling.builder3d
Methods in org.openscience.cdk.modeling.builder3d with parameters of type IAtomContainerSet Modifier and Type Method Description void
TemplateExtractor. writeChemModel(IAtomContainerSet som, String file, String endFix)
-
Uses of IAtomContainerSet in org.openscience.cdk.reaction
Methods in org.openscience.cdk.reaction with parameters of type IAtomContainerSet Modifier and Type Method Description IReaction
IReactionMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReactionSet
IReactionProcess. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiates the process for the given Reaction. -
Uses of IAtomContainerSet in org.openscience.cdk.reaction.mechanism
Methods in org.openscience.cdk.reaction.mechanism with parameters of type IAtomContainerSet Modifier and Type Method Description IReaction
AdductionLPMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReaction
AdductionPBMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReaction
HeterolyticCleavageMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReaction
HomolyticCleavageMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReaction
RadicalSiteIonizationMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReaction
RadicalSiteRearrangementMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReaction
RearrangementChargeMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReaction
RemovingSEofBMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReaction
RemovingSEofNBMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReaction
SharingElectronMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.IReaction
TautomerizationMechanism. initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism. -
Uses of IAtomContainerSet in org.openscience.cdk.reaction.type
Methods in org.openscience.cdk.reaction.type with parameters of type IAtomContainerSet Modifier and Type Method Description IReactionSet
AdductionProtonLPReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
AdductionProtonPBReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
AdductionSodiumLPReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
CarbonylEliminationReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
ElectronImpactNBEReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
ElectronImpactPDBReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
ElectronImpactSDBReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
HeterolyticCleavagePBReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
HeterolyticCleavageSBReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
HomolyticCleavageReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
HyperconjugationReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
PiBondingMovementReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalChargeSiteInitiationHReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalChargeSiteInitiationReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalSiteHrAlphaReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalSiteHrBetaReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalSiteHrDeltaReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalSiteHrGammaReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalSiteInitiationHReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalSiteInitiationReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalSiteRrAlphaReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalSiteRrBetaReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalSiteRrDeltaReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RadicalSiteRrGammaReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RearrangementAnionReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RearrangementCationReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RearrangementLonePairReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
RearrangementRadicalReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
SharingAnionReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
SharingChargeDBReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
SharingChargeSBReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
SharingLonePairReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process.IReactionSet
TautomerizationReaction. initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiate process. -
Uses of IAtomContainerSet in org.openscience.cdk.renderer
Methods in org.openscience.cdk.renderer that return types with arguments of type IAtomContainerSet Modifier and Type Method Description List<IGenerator<IAtomContainerSet>>
MoleculeSetRenderer. getGenerators()
Returns aList
ofIGenerator
s for this renderer.Methods in org.openscience.cdk.renderer with parameters of type IAtomContainerSet Modifier and Type Method Description static double
AverageBondLengthCalculator. calculateAverageBondLength(IAtomContainerSet moleculeSet)
Calculate the average bond length for the bonds in a molecule set.static Rectangle2D
BoundsCalculator. calculateBounds(IAtomContainerSet moleculeSet)
Calculate the bounding rectangle for a molecule set.Rectangle
MoleculeSetRenderer. calculateDiagramBounds(IAtomContainerSet moleculeSet)
Given aIChemObject
, calculates the bounding rectangle in screen space.IRenderingElement
MoleculeSetRenderer. generateDiagram(IAtomContainerSet molecules)
The main method of the renderer, that uses each of the generators to create a different set ofIRenderingElement
s grouped together into a tree.Rectangle
MoleculeSetRenderer. paint(IAtomContainerSet moleculeSet, IDrawVisitor drawVisitor)
Paint an IChemObject.void
MoleculeSetRenderer. paint(IAtomContainerSet molecules, IDrawVisitor drawVisitor, Rectangle2D bounds, boolean resetCenter)
Paint a set of molecules.void
MoleculeSetRenderer. setScale(IAtomContainerSet moleculeSet)
Set the scale for anIAtomContainerSet
.void
MoleculeSetRenderer. setup(IAtomContainerSet moleculeSet, Rectangle screen)
Setup the transformations necessary to draw thisIAtomContainerSet
. -
Uses of IAtomContainerSet in org.openscience.cdk.silent
Classes in org.openscience.cdk.silent that implement IAtomContainerSet Modifier and Type Class Description class
AtomContainerSet
A set of AtomContainers.class
RingSet
Maintains a set of Ring objects.class
Substance
An implementation of theISubstance
interface.Fields in org.openscience.cdk.silent declared as IAtomContainerSet Modifier and Type Field Description protected IAtomContainerSet
Reaction. agents
These are the used solvent, catalysts etc that normally appear above the reaction arrowprotected IAtomContainerSet
Reaction. products
protected IAtomContainerSet
Reaction. reactants
protected IAtomContainerSet
ChemModel. setOfMolecules
A MoleculeSet.Methods in org.openscience.cdk.silent that return IAtomContainerSet Modifier and Type Method Description IAtomContainerSet
Reaction. getAgents()
Returns a MoleculeSet containing the agents in this reaction.IAtomContainerSet
ChemModel. getMoleculeSet()
Returns the MoleculeSet of this ChemModel.IAtomContainerSet
Reaction. getProducts()
Returns a MoleculeSet containing the products of this reaction.IAtomContainerSet
Reaction. getReactants()
Returns a MoleculeSet containing the reactants in this reaction.Methods in org.openscience.cdk.silent with parameters of type IAtomContainerSet Modifier and Type Method Description void
AtomContainerSet. add(IAtomContainerSet atomContainerSet)
Adds all atomContainers in the AtomContainerSet to this container.void
ChemModel. setMoleculeSet(IAtomContainerSet setOfMolecules)
Sets the MoleculeSet of this ChemModel.void
Reaction. setProducts(IAtomContainerSet setOfMolecules)
Assigns a MoleculeSet to the products of this reaction.void
Reaction. setReactants(IAtomContainerSet setOfMolecules)
Assigns a MoleculeSet to the reactants in this reaction. -
Uses of IAtomContainerSet in org.openscience.cdk.smsd.algorithm.rgraph
Methods in org.openscience.cdk.smsd.algorithm.rgraph that return IAtomContainerSet Modifier and Type Method Description protected IAtomContainerSet
CDKMCSHandler. getUncommon(IAtomContainer mol, IAtomContainer mcss, boolean shouldMatchBonds)
Deprecated.protected IAtomContainerSet
CDKSubGraphHandler. getUncommon(IAtomContainer mol, IAtomContainer mcss, boolean shouldMatchBonds)
Deprecated. -
Uses of IAtomContainerSet in org.openscience.cdk.structgen.stochastic
Methods in org.openscience.cdk.structgen.stochastic with parameters of type IAtomContainerSet Modifier and Type Method Description IAtomContainer
PartialFilledStructureMerger. generate(IAtomContainerSet atomContainers)
Randomly generates a single, connected, correctly bonded structure from a number of fragments. -
Uses of IAtomContainerSet in org.openscience.cdk.tools
Methods in org.openscience.cdk.tools that return IAtomContainerSet Modifier and Type Method Description IAtomContainerSet
StructureResonanceGenerator. getContainers(IAtomContainer molecule)
Get the container which is found resonance from aIAtomContainer
.IAtomContainerSet
StructureResonanceGenerator. getStructures(IAtomContainer molecule)
Get the resonance structures from anIAtomContainer
. -
Uses of IAtomContainerSet in org.openscience.cdk.tools.manipulator
Methods in org.openscience.cdk.tools.manipulator that return IAtomContainerSet Modifier and Type Method Description static IAtomContainerSet
ReactionManipulator. getAllAgents(IReaction reaction)
Returns all agents of anIReaction
.static IAtomContainerSet
ReactionSchemeManipulator. getAllAtomContainers(IReactionScheme scheme)
get all AtomContainers object from a set of Reactions.static IAtomContainerSet
ReactionSchemeManipulator. getAllAtomContainers(IReactionScheme scheme, IAtomContainerSet molSet)
Get all molecule objects from a set of Reactions given aIAtomContainerSet
to add.static IAtomContainerSet
ReactionManipulator. getAllMolecules(IReaction reaction)
Returns all components of anIReaction
, that is, reactants, agents and products.static IAtomContainerSet
ReactionSetManipulator. getAllMolecules(IReactionSet set)
get all Molecules object from a set of Reactions.static IAtomContainerSet
ReactionManipulator. getAllProducts(IReaction reaction)
Returns all products of anIReaction
.static IAtomContainerSet
ReactionManipulator. getAllReactants(IReaction reaction)
Returns all reactants of anIReaction
.Methods in org.openscience.cdk.tools.manipulator that return types with arguments of type IAtomContainerSet Modifier and Type Method Description static ArrayList<IAtomContainerSet>
ReactionSchemeManipulator. getAtomContainerSet(IAtomContainer origenMol, IAtomContainer finalMol, IReactionScheme reactionScheme)
Extract the list of AtomContainers taking part in the IReactionScheme to originate a product given a reactant.Methods in org.openscience.cdk.tools.manipulator with parameters of type IAtomContainerSet Modifier and Type Method Description static boolean
AtomContainerSetManipulator. containsByID(IAtomContainerSet atomContainerSet, String id)
Tells if an AtomContainerSet contains at least one AtomContainer with the same ID as atomContainer.static List<IAtomContainer>
AtomContainerSetManipulator. getAllAtomContainers(IAtomContainerSet set)
Returns all the AtomContainer's of a MoleculeSet.static List<IAtomContainer>
MoleculeSetManipulator. getAllAtomContainers(IAtomContainerSet set)
Returns all the AtomContainer's of a MoleculeSet.static IAtomContainerSet
ReactionSchemeManipulator. getAllAtomContainers(IReactionScheme scheme, IAtomContainerSet molSet)
Get all molecule objects from a set of Reactions given aIAtomContainerSet
to add.static List<IChemObject>
AtomContainerSetManipulator. getAllChemObjects(IAtomContainerSet set)
Does not recursively return the contents of the AtomContainer.static List<IChemObject>
MoleculeSetManipulator. getAllChemObjects(IAtomContainerSet set)
static List<String>
AtomContainerSetManipulator. getAllIDs(IAtomContainerSet set)
static List<String>
MoleculeSetManipulator. getAllIDs(IAtomContainerSet set)
static int
AtomContainerSetManipulator. getAtomCount(IAtomContainerSet set)
static int
MoleculeSetManipulator. getAtomCount(IAtomContainerSet set)
static int
AtomContainerSetManipulator. getBondCount(IAtomContainerSet set)
static int
MoleculeSetManipulator. getBondCount(IAtomContainerSet set)
static IAtomContainer
AtomContainerSetManipulator. getRelevantAtomContainer(IAtomContainerSet containerSet, IAtom atom)
static IAtomContainer
AtomContainerSetManipulator. getRelevantAtomContainer(IAtomContainerSet containerSet, IBond bond)
static IAtomContainer
MoleculeSetManipulator. getRelevantAtomContainer(IAtomContainerSet moleculeSet, IAtom atom)
static IAtomContainer
MoleculeSetManipulator. getRelevantAtomContainer(IAtomContainerSet moleculeSet, IBond bond)
static double
AtomContainerSetManipulator. getTotalCharge(IAtomContainerSet set)
static double
MoleculeSetManipulator. getTotalCharge(IAtomContainerSet set)
static double
AtomContainerSetManipulator. getTotalFormalCharge(IAtomContainerSet set)
static double
MoleculeSetManipulator. getTotalFormalCharge(IAtomContainerSet set)
static int
AtomContainerSetManipulator. getTotalHydrogenCount(IAtomContainerSet set)
static int
MoleculeSetManipulator. getTotalHydrogenCount(IAtomContainerSet set)
static void
AtomContainerSetManipulator. removeAtomAndConnectedElectronContainers(IAtomContainerSet set, IAtom atom)
static void
MoleculeSetManipulator. removeAtomAndConnectedElectronContainers(IAtomContainerSet set, IAtom atom)
static void
AtomContainerSetManipulator. removeElectronContainer(IAtomContainerSet set, IElectronContainer electrons)
static void
MoleculeSetManipulator. removeElectronContainer(IAtomContainerSet set, IElectronContainer electrons)
static void
AtomContainerSetManipulator. setAtomProperties(IAtomContainerSet set, Object propKey, Object propVal)
static void
MoleculeSetManipulator. setAtomProperties(IAtomContainerSet set, Object propKey, Object propVal)
static void
AtomContainerSetManipulator. sort(IAtomContainerSet atomContainerSet)
Sorts the IAtomContainers in the given IAtomContainerSet by the following criteria with decreasing priority: -
Uses of IAtomContainerSet in org.openscience.cdk.validate
Methods in org.openscience.cdk.validate with parameters of type IAtomContainerSet Modifier and Type Method Description ValidationReport
AbstractValidator. validateMoleculeSet(IAtomContainerSet subject)
ValidationReport
IValidator. validateMoleculeSet(IAtomContainerSet subject)
ValidationReport
ValidatorEngine. validateMoleculeSet(IAtomContainerSet subject)
-