public class AtomAtomMappingContainer
extends java.lang.Object
implements java.io.Serializable
Constructor and Description |
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AtomAtomMappingContainer(org.openscience.cdk.interfaces.IAtomContainerSet reactants,
org.openscience.cdk.interfaces.IAtomContainerSet products,
boolean withoutH) |
AtomAtomMappingContainer(org.openscience.cdk.interfaces.IReaction reaction,
boolean withoutH) |
AtomAtomMappingContainer(Reactor reactor,
boolean withoutH)
Class constructor.
|
Modifier and Type | Method and Description |
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org.openscience.cdk.interfaces.IAtom |
getMappedProductAtom(org.openscience.cdk.interfaces.IAtom reactantAtom)
The method returns the product atom mapped to the reactant atom passed as parameter.
|
org.openscience.cdk.interfaces.IAtom |
getProductAtom(int idx) |
org.openscience.cdk.interfaces.IAtom |
getReactantAtom(int idx)
The method returns the idx-th reactant atom which has been mapped.
|
int |
getSize()
Returns the number of mappings which the AtomAtomMappingContainer contains.
|
int |
getSizeNoHydrogens() |
boolean |
isProductAtomPresent(org.openscience.cdk.interfaces.IAtom atom)
Return true if the product atom is present
|
boolean |
isReactantAtomPresent(org.openscience.cdk.interfaces.IAtom atom)
Returns true if the reactant atom is present
|
java.lang.String |
toString()
This method prints the matrix to the standard output
|
public AtomAtomMappingContainer(Reactor reactor, boolean withoutH) throws java.lang.Exception
reactor
- Reactor for which the AtomAtomMappingContainer is requiredwithoutH
- Store Mapping without Hjava.lang.Exception
public AtomAtomMappingContainer(org.openscience.cdk.interfaces.IAtomContainerSet reactants, org.openscience.cdk.interfaces.IAtomContainerSet products, boolean withoutH)
reactants
- products
- withoutH
- public AtomAtomMappingContainer(org.openscience.cdk.interfaces.IReaction reaction, boolean withoutH)
reaction
- withoutH
- public java.lang.String toString()
toString
in class java.lang.Object
public org.openscience.cdk.interfaces.IAtom getMappedProductAtom(org.openscience.cdk.interfaces.IAtom reactantAtom)
reactantAtom
- The IAtom for which the product atom is required.public org.openscience.cdk.interfaces.IAtom getReactantAtom(int idx)
idx
- The index of the reactant atom which is required.public org.openscience.cdk.interfaces.IAtom getProductAtom(int idx)
idx
- public int getSize()
public int getSizeNoHydrogens()
public boolean isReactantAtomPresent(org.openscience.cdk.interfaces.IAtom atom)
atom
- public boolean isProductAtomPresent(org.openscience.cdk.interfaces.IAtom atom)
atom
-