public class ReactionContainer
extends java.lang.Object
implements java.lang.Cloneable, java.io.Serializable
Constructor and Description |
---|
ReactionContainer() |
Modifier and Type | Method and Description |
---|---|
void |
Clear() |
java.lang.Object |
clone() |
void |
eraseEduct(int Key) |
void |
eraseProduct(int Key) |
org.openscience.cdk.interfaces.IAtomContainer |
getEduct(int value) |
java.lang.Integer |
getEductCount() |
java.util.BitSet |
getFingerPrintofEduct(int value) |
java.util.BitSet |
getFingerPrintofProduct(int value) |
org.openscience.cdk.interfaces.IAtomContainer |
getProduct(int value) |
java.lang.Integer |
getProductCount() |
boolean |
isEductModified(int value) |
boolean |
isProductModified(int value) |
void |
putAllEduct(java.util.TreeMap<java.lang.Integer,org.openscience.cdk.interfaces.IAtomContainer> eudMap) |
void |
putAllProduct(java.util.TreeMap<java.lang.Integer,org.openscience.cdk.interfaces.IAtomContainer> prodMap) |
void |
putEduct(int index,
org.openscience.cdk.interfaces.IAtomContainer educt) |
void |
putProduct(int index,
org.openscience.cdk.interfaces.IAtomContainer product) |
void |
setEductModified(int index,
boolean flag) |
void |
setProductModified(int index,
boolean flag) |
java.lang.String |
toString() |
public ReactionContainer() throws java.lang.Exception
java.lang.Exception
public java.lang.String toString()
toString
in class java.lang.Object
public void Clear() throws java.io.IOException
java.io.IOException
public void eraseEduct(int Key) throws java.io.IOException
Key
- java.io.IOException
public void eraseProduct(int Key) throws java.io.IOException
Key
- java.io.IOException
public java.lang.Integer getEductCount()
public java.lang.Integer getProductCount()
public org.openscience.cdk.interfaces.IAtomContainer getEduct(int value) throws java.io.IOException, org.openscience.cdk.exception.CDKException
value
- java.io.IOException
org.openscience.cdk.exception.CDKException
public org.openscience.cdk.interfaces.IAtomContainer getProduct(int value) throws java.io.IOException, org.openscience.cdk.exception.CDKException
value
- java.io.IOException
org.openscience.cdk.exception.CDKException
public boolean isEductModified(int value) throws java.io.IOException, org.openscience.cdk.exception.CDKException
value
- java.io.IOException
org.openscience.cdk.exception.CDKException
public boolean isProductModified(int value) throws java.io.IOException, org.openscience.cdk.exception.CDKException
value
- java.io.IOException
org.openscience.cdk.exception.CDKException
public void putEduct(int index, org.openscience.cdk.interfaces.IAtomContainer educt) throws java.io.IOException, java.lang.Exception
index
- educt
- java.io.IOException
java.lang.Exception
public void putProduct(int index, org.openscience.cdk.interfaces.IAtomContainer product) throws java.io.IOException, java.lang.Exception
index
- product
- java.io.IOException
java.lang.Exception
public void setEductModified(int index, boolean flag) throws java.io.IOException, java.lang.Exception
index
- flag
- java.io.IOException
java.lang.Exception
public void setProductModified(int index, boolean flag) throws java.io.IOException, java.lang.Exception
index
- flag
- java.io.IOException
java.lang.Exception
public void putAllEduct(java.util.TreeMap<java.lang.Integer,org.openscience.cdk.interfaces.IAtomContainer> eudMap) throws java.io.IOException, java.lang.Exception
eudMap
- java.io.IOException
java.lang.Exception
public void putAllProduct(java.util.TreeMap<java.lang.Integer,org.openscience.cdk.interfaces.IAtomContainer> prodMap) throws java.io.IOException, java.lang.Exception
prodMap
- java.io.IOException
java.lang.Exception
public java.util.BitSet getFingerPrintofEduct(int value) throws java.io.IOException, org.openscience.cdk.exception.CDKException
value
- java.io.IOException
org.openscience.cdk.exception.CDKException
public java.util.BitSet getFingerPrintofProduct(int value) throws java.io.IOException, org.openscience.cdk.exception.CDKException
value
- java.io.IOException
org.openscience.cdk.exception.CDKException
public java.lang.Object clone() throws java.lang.CloneNotSupportedException
clone
in class java.lang.Object
java.lang.CloneNotSupportedException