Package com.actelion.research.chem.mmp

Class MMPUniqueFragments

java.lang.Object

com.actelion.research.chem.mmp.MMPUniqueFragments

public class MMPUniqueFragments
extends java.lang.Object

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
class	MMPUniqueFragments.MMPUniqueFragment

Constructor Summary

Constructors

Constructor	Description
MMPUniqueFragments()

Method Summary

Modifier and Type	Method	Description
int	addFragment(java.lang.String fragmentID)	Adds a new unique fragment to the LinkedHashMap
int	addFragment(java.lang.String fragmentID, int fragmentAtoms, java.lang.String[] fragmentFP)	Adds a new unique fragment to the LinkedHashMap
void	addFragment(java.lang.String fragmentID, MMPUniqueFragments.MMPUniqueFragment mmpFragment)	Adds a new unique fragment to the LinkedHashMap
MMPUniqueFragments.MMPUniqueFragment	fragmentIDToFragment(java.lang.String fragmentID)	Returns a MMPUniqueFragment object from a fragment idCode
MMPUniqueFragments.MMPUniqueFragment	fragmentIDToFragment(java.lang.String[] fragmentsID)	Returns a MMPUniqueFragment object from a fragment idCode
java.lang.Integer	getFragmentAtoms(java.lang.String fragmentID)	Returns the number of heavy atoms of a fragment
int	getUniqueFragmentsCount()
void	writeUniqueFragments(java.io.PrintWriter printWriter)	Writes the Unique Fragments block

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

MMPUniqueFragments

public MMPUniqueFragments()

Method Detail

getFragmentAtoms

public java.lang.Integer getFragmentAtoms(java.lang.String fragmentID)

Returns the number of heavy atoms of a fragment

Parameters:

fragmentID - idCode of the fragment

Returns:

number of heavy atoms

fragmentIDToFragment

public MMPUniqueFragments.MMPUniqueFragment fragmentIDToFragment(java.lang.String[] fragmentsID)

Returns a MMPUniqueFragment object from a fragment idCode

Parameters:

fragmentsID - idCode of the fragment

Returns:

a MMPUniqueFragment object

fragmentIDToFragment

public MMPUniqueFragments.MMPUniqueFragment fragmentIDToFragment(java.lang.String fragmentID)

Returns a MMPUniqueFragment object from a fragment idCode

Parameters:

fragmentID - idCode of the fragment

Returns:

a MMPUniqueFragment object

addFragment

public int addFragment(java.lang.String fragmentID)

Adds a new unique fragment to the LinkedHashMap

Parameters:

fragmentID - idCode of the fragment

Returns:

index of the inserted unique fragment

addFragment

public void addFragment(java.lang.String fragmentID,
                        MMPUniqueFragments.MMPUniqueFragment mmpFragment)

Adds a new unique fragment to the LinkedHashMap

Parameters:

fragmentID - idCode of the fragment

mmpFragment - MMPUniqueFragment object

addFragment

public int addFragment(java.lang.String fragmentID,
                       int fragmentAtoms,
                       java.lang.String[] fragmentFP)

Adds a new unique fragment to the LinkedHashMap

Parameters:

fragmentID - idCode of the whole fragment

fragmentAtoms - number of heavy atoms of the fragment

fragmentFP - fragments of size 1-6 rooted at the R-group(s)

Returns:

index of the inserted fragment

writeUniqueFragments

public void writeUniqueFragments(java.io.PrintWriter printWriter)
                          throws java.io.IOException

Writes the Unique Fragments block

Parameters:

printWriter -

Throws:

java.io.IOException

getUniqueFragmentsCount

public int getUniqueFragmentsCount()