Methods in fingerprinters that return types with arguments of type IFeature |
abstract java.util.List<IFeature> |
EncodingFingerprint.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
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java.util.List<IFeature> |
CombinatorialPatternHelper.getFingerprint2Point(org.openscience.cdk.interfaces.IAtomContainer ac,
int[][] matrix,
int distanceCutoff,
ExtendedAtomAndBondTyper typer)
generates all possible patters between two atoms |
java.util.List<IFeature> |
CombinatorialPatternHelper.getFingerprint2PointPPP(org.openscience.cdk.interfaces.IAtomContainer ac,
int[][] matrix,
int distanceCutOff)
returns all possible 2 point PPP patterns with max distanceCutOff. |
java.util.List<IFeature> |
CombinatorialPatternHelper.getFingerprint3Point(org.openscience.cdk.interfaces.IAtomContainer ac,
int[][] matrix,
int distanceCutoff,
ExtendedAtomAndBondTyper typer)
generates all possible patterns between three atoms |
java.util.List<IFeature> |
CombinatorialPatternHelper.getFingerprint3PointPPP(org.openscience.cdk.interfaces.IAtomContainer ac,
int[][] matrix,
int distanceCutOff)
returns all possible 3 point PPP patterns with max distanceCutOff. |
Methods in fingerprinters.topological that return types with arguments of type IFeature |
java.util.List<IFeature> |
Encoding2DPharmacophore2Point.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
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java.util.List<IFeature> |
Encoding2DAtomPair.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
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java.util.List<IFeature> |
Encoding2DSHEDKey.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
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java.util.List<IFeature> |
Encoding2DAllShortestPath.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
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java.util.List<IFeature> |
Encoding2DCATS.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
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java.util.ArrayList<IFeature> |
Encoding2DExtendedConnectivity.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer molecule)
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java.util.List<IFeature> |
Encoding2DAllPaths.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
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java.util.List<IFeature> |
Encoding2DMolprint.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer molecule)
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java.util.List<IFeature> |
Encoding2DAtomTriple.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
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java.util.List<IFeature> |
Encoding2DPharmacophore3Point.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
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java.util.ArrayList<IFeature> |
DepthFirstSearch.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
Generates a fingerprint of the default size for the given AtomContainer. |
java.util.ArrayList<IFeature> |
Encoding2DLocalAtomEnvironment.getFingerprint(org.openscience.cdk.interfaces.IAtomContainer ac)
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