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Objectcom.chemaxon.clustering.common.MolInput<D>
D
- Used descriptors bare type
Please note that this class is marked with @Beta annotation, so it can be subject of incompatible changes or removal in later releases.
@Beta public class MolInput<D extends Descriptor>
Dissimilarity input implementation over Molecule objects and descriptors.
Constructor Summary | |
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MolInput(List<? extends chemaxon.struc.Molecule> mols,
DescriptorGenerator<D> gen,
DescriptorComparator<D> comp)
Construct over Molecules. |
Method Summary | |
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double |
dissimilarity(int targetIndex,
int queryIndex)
Dissimilarity/distance between an ordered pair of input items. |
MetricMetadata |
getMetricMetadata()
Metadata about the underlying metric. |
chemaxon.struc.Molecule |
getMolecule(int index)
Retrieve a structure. |
int |
size()
Item count to be considered. |
Methods inherited from class Object |
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clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Constructor Detail |
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public MolInput(List<? extends chemaxon.struc.Molecule> mols, DescriptorGenerator<D> gen, DescriptorComparator<D> comp)
mols
- Molecules to representgen
- Descriptor generatorcomp
- Associated comparatorMethod Detail |
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public int size()
DissimilarityInput
size
in interface DissimilarityInput
public double dissimilarity(int targetIndex, int queryIndex)
DissimilarityInput
Please note that the represented input is not necessarily a metric space; only the satisfactions of
criteria described by the results of DissimilarityInput.getMetricMetadata()
is guaranteed.
Note that parameter naming discriminates query and target indexes to be consistent with the usage of non symmetric underlying comparison metrics.
dissimilarity
in interface DissimilarityInput
targetIndex
- Index of first item to be comparedqueryIndex
- Index of second item to be compared
public MetricMetadata getMetricMetadata()
DissimilarityInput
getMetricMetadata
in interface DissimilarityInput
public chemaxon.struc.Molecule getMolecule(int index)
index
- Structure index
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