public class MolContainer extends java.lang.Object implements IMolContainer
Modifier and Type | Method and Description |
---|---|
void |
add(java.lang.String key,
org.openscience.cdk.interfaces.IAtomContainer value) |
void |
Clear() |
boolean |
compareAtomContainer(java.lang.String key,
org.openscience.cdk.interfaces.IAtomContainer mol) |
void |
Erase(java.lang.String key) |
org.openscience.cdk.interfaces.IAtomContainer |
getAtomContainer(java.lang.String key) |
java.util.Map<java.lang.String,org.openscience.cdk.interfaces.IAtomContainer> |
getAtomContainerMap() |
static MolContainer |
getInstance() |
java.lang.String |
getMoleculeID(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
isEmpty() |
boolean |
isIdentical(org.openscience.cdk.interfaces.IAtomContainer _queryMol,
org.openscience.cdk.interfaces.IAtomContainer _targetMol,
boolean removeHydrogen) |
boolean |
isKeyPresent(java.lang.String key) |
boolean |
isValuePresent(org.openscience.cdk.interfaces.IAtomContainer Value) |
void |
put(java.lang.String key,
org.openscience.cdk.interfaces.IAtomContainer Value) |
void |
write() |
public static MolContainer getInstance()
public void Clear() throws java.io.IOException
Clear
in interface IMolContainer
java.io.IOException
public void Erase(java.lang.String key) throws java.io.IOException
Erase
in interface IMolContainer
key
- java.io.IOException
public void put(java.lang.String key, org.openscience.cdk.interfaces.IAtomContainer Value) throws java.io.IOException
put
in interface IMolContainer
key
- java.io.IOException
public org.openscience.cdk.interfaces.IAtomContainer getAtomContainer(java.lang.String key) throws java.io.IOException
getAtomContainer
in interface IMolContainer
key
- java.io.IOException
public java.util.Map<java.lang.String,org.openscience.cdk.interfaces.IAtomContainer> getAtomContainerMap() throws java.io.IOException
getAtomContainerMap
in interface IMolContainer
java.io.IOException
public boolean isKeyPresent(java.lang.String key) throws java.io.IOException
isKeyPresent
in interface IMolContainer
key
- java.io.IOException
public void add(java.lang.String key, org.openscience.cdk.interfaces.IAtomContainer value) throws java.io.IOException
add
in interface IMolContainer
key
- value
- java.io.IOException
public boolean isIdentical(org.openscience.cdk.interfaces.IAtomContainer _queryMol, org.openscience.cdk.interfaces.IAtomContainer _targetMol, boolean removeHydrogen) throws java.lang.Exception
_queryMol
- mol to be compared_targetMol
- clean mol from the containerremoveHydrogen
- java.lang.Exception
public boolean compareAtomContainer(java.lang.String key, org.openscience.cdk.interfaces.IAtomContainer mol) throws java.lang.Exception
compareAtomContainer
in interface IMolContainer
key
- mol
- java.lang.Exception
public java.lang.String getMoleculeID(org.openscience.cdk.interfaces.IAtomContainer mol) throws java.lang.Exception
getMoleculeID
in interface IMolContainer
java.lang.Exception
public boolean isValuePresent(org.openscience.cdk.interfaces.IAtomContainer Value) throws java.io.IOException
isValuePresent
in interface IMolContainer
java.io.IOException
public boolean isEmpty()
public void write() throws java.io.IOException
write
in interface IMolContainer
java.io.IOException