Package org.openscience.cdk.graph
Class ConnectivityChecker
- java.lang.Object
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- org.openscience.cdk.graph.ConnectivityChecker
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public class ConnectivityChecker extends Object
Tool class for checking whether the (sub)structure in an AtomContainer is connected. To check whether an AtomContainer is connected this code can be used:boolean isConnected = ConnectivityChecker.isConnected(atomContainer);
A disconnected AtomContainer can be fragmented into connected fragments by using code like:
MoleculeSet fragments = ConnectivityChecker.partitionIntoMolecules(disconnectedContainer); int fragmentCount = fragments.getAtomContainerCount();
- Source code:
- main
- Belongs to CDK module:
- standard
- Keywords:
- connectivity
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Constructor Summary
Constructors Constructor Description ConnectivityChecker()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static boolean
isConnected(IAtomContainer atomContainer)
Check whether a set of atoms in anIAtomContainer
is connected.static IAtomContainerSet
partitionIntoMolecules(IAtomContainer container)
Partitions the atoms in an AtomContainer into covalently connected components.static IAtomContainerSet
partitionIntoMolecules(IAtomContainer container, int[] components)
Split a molecule based on the provided component array.
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Method Detail
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isConnected
public static boolean isConnected(IAtomContainer atomContainer)
Check whether a set of atoms in anIAtomContainer
is connected.- Parameters:
atomContainer
- TheIAtomContainer
to be check for connectedness- Returns:
- true if the
IAtomContainer
is connected
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partitionIntoMolecules
public static IAtomContainerSet partitionIntoMolecules(IAtomContainer container)
Partitions the atoms in an AtomContainer into covalently connected components.- Parameters:
container
- The AtomContainer to be partitioned into connected components, i.e. molecules- Returns:
- A MoleculeSet.
- Dictionary pointer(s):
- graphPartitioning in the Blue Obelisk Chemoinformatics Dictionary [blue-obelisk:graphPartitioning]
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partitionIntoMolecules
public static IAtomContainerSet partitionIntoMolecules(IAtomContainer container, int[] components)
Split a molecule based on the provided component array. Note this function can also be used to split a single molecule, breaking bonds and distributing stereochemistry as needed.- Parameters:
container
- the containercomponents
- the components- Returns:
- the partitioned set
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