Package com.actelion.research.chem.mcs
Class ExhaustiveFragmentGeneratorAtoms
- java.lang.Object
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- com.actelion.research.chem.mcs.ExhaustiveFragmentGeneratorAtoms
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public class ExhaustiveFragmentGeneratorAtoms extends java.lang.Object
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Constructor Summary
Constructors Constructor Description ExhaustiveFragmentGeneratorAtoms()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description void
generateFragments()
java.util.List<ListWithIntVec>
get(int size)
Returns a bit list.int
getCapacityLimitBreakes()
Is increased by one if more than the the allowed number of fragments was generated.java.util.List<ListWithIntVec>
getFragmentsForSingleAtom(int indexStartAtom)
static java.lang.String
getIdCodeFromFragment(StereoMolecule mol, ListWithIntVec livIndexAtom)
void
set(ExtendedMolecule mol, int nMaximumFragmentSize)
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Method Detail
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set
public void set(ExtendedMolecule mol, int nMaximumFragmentSize)
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generateFragments
public void generateFragments()
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get
public java.util.List<ListWithIntVec> get(int size)
Returns a bit list.- Parameters:
size
-- Returns:
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getFragmentsForSingleAtom
public java.util.List<ListWithIntVec> getFragmentsForSingleAtom(int indexStartAtom)
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getCapacityLimitBreakes
public int getCapacityLimitBreakes()
Is increased by one if more than the the allowed number of fragments was generated. Starts with 0 for each new molecule.- Returns:
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getIdCodeFromFragment
public static java.lang.String getIdCodeFromFragment(StereoMolecule mol, ListWithIntVec livIndexAtom)
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