Package com.actelion.research.chem
Class NastyFunctionDetector
- java.lang.Object
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- com.actelion.research.chem.NastyFunctionDetector
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public class NastyFunctionDetector extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static java.lang.String[]
cNastyFunctionsUnknown
static java.lang.String[][]
sNastyFunction
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Constructor Summary
Constructors Constructor Description NastyFunctionDetector()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description java.lang.String[]
getNastyFunctionList(StereoMolecule mol, long[] index)
java.lang.String
getNastyFunctionString(StereoMolecule mol, long[] index)
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Method Detail
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getNastyFunctionList
public java.lang.String[] getNastyFunctionList(StereoMolecule mol, long[] index)
- Parameters:
mol
-index
- FragFp descriptor- Returns:
- list of names of detected nasty function or null in case of initialization error
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getNastyFunctionString
public java.lang.String getNastyFunctionString(StereoMolecule mol, long[] index)
- Parameters:
mol
-index
- FragFp descriptor- Returns:
- '; ' separated list of detected nasty function names
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