Class FingerPrintGenerator
- java.lang.Object
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- com.actelion.research.chem.descriptor.FingerPrintGenerator
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public class FingerPrintGenerator extends java.lang.Object
Generator of a path-based Fingerprint Not thread safe!
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Constructor Summary
Constructors Constructor Description FingerPrintGenerator()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static byte[]
getBitSetBits(java.util.BitSet bs)
java.util.BitSet
getFingerprint(StereoMolecule mol)
Generates a fingerprint of the default size for the given ExtendedMoleculejava.util.BitSet
getFingerprint(StereoMolecule mol, int size)
Generates the fingerprint of a moleculestatic void
main(java.lang.String[] args)
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Method Detail
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getFingerprint
public java.util.BitSet getFingerprint(StereoMolecule mol)
Generates a fingerprint of the default size for the given ExtendedMolecule- Parameters:
mol
- The ExtendedMolecule for which a Fingerprint is generated- Returns:
- The Fingerprint (A one-dimensional bit array)
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getFingerprint
public java.util.BitSet getFingerprint(StereoMolecule mol, int size)
Generates the fingerprint of a molecule- Parameters:
mol
- The ExtendedMolecule for which a Fingerprint is generatedsize
- The desired size of the fingerprint- Returns:
- The Fingerprint (A one-dimensional bit array)
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getBitSetBits
public static byte[] getBitSetBits(java.util.BitSet bs)
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main
public static void main(java.lang.String[] args)
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