Package com.actelion.research.chem.mmp
Class MMPUniqueFragments
- java.lang.Object
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- com.actelion.research.chem.mmp.MMPUniqueFragments
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public class MMPUniqueFragments extends java.lang.Object
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Nested Class Summary
Nested Classes Modifier and Type Class Description class
MMPUniqueFragments.MMPUniqueFragment
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Constructor Summary
Constructors Constructor Description MMPUniqueFragments()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description int
addFragment(java.lang.String fragmentID)
Adds a new unique fragment to the LinkedHashMapint
addFragment(java.lang.String fragmentID, int fragmentAtoms, java.lang.String[] fragmentFP)
Adds a new unique fragment to the LinkedHashMapvoid
addFragment(java.lang.String fragmentID, MMPUniqueFragments.MMPUniqueFragment mmpFragment)
Adds a new unique fragment to the LinkedHashMapMMPUniqueFragments.MMPUniqueFragment
fragmentIDToFragment(java.lang.String fragmentID)
Returns a MMPUniqueFragment object from a fragment idCodeMMPUniqueFragments.MMPUniqueFragment
fragmentIDToFragment(java.lang.String[] fragmentsID)
Returns a MMPUniqueFragment object from a fragment idCodejava.lang.Integer
getFragmentAtoms(java.lang.String fragmentID)
Returns the number of heavy atoms of a fragmentint
getUniqueFragmentsCount()
void
writeUniqueFragments(java.io.PrintWriter printWriter)
Writes the Unique Fragments block
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Method Detail
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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
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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
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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
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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
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addFragment
public void addFragment(java.lang.String fragmentID, MMPUniqueFragments.MMPUniqueFragment mmpFragment)
Adds a new unique fragment to the LinkedHashMap- Parameters:
fragmentID
- idCode of the fragmentmmpFragment
- MMPUniqueFragment object
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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 fragmentfragmentAtoms
- number of heavy atoms of the fragmentfragmentFP
- fragments of size 1-6 rooted at the R-group(s)- Returns:
- index of the inserted fragment
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writeUniqueFragments
public void writeUniqueFragments(java.io.PrintWriter printWriter) throws java.io.IOException
Writes the Unique Fragments block- Parameters:
printWriter
-- Throws:
java.io.IOException
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getUniqueFragmentsCount
public int getUniqueFragmentsCount()
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