Package com.im.df.api.chem
Interface DissimilarityCalculator
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public interface DissimilarityCalculator
Dissimilarity calculator for calculating dissimilarity between query and target molecule. Can be registered as a NetBeans service andcreate(com.im.df.api.ddl.DFEntity, chemaxon.struc.Molecule, chemaxon.sss.search.JChemSearchOptions, chemaxon.standardizer.Standardizer)
itself.- Since:
- 20.18.0
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Method Summary
All Methods Instance Methods Abstract Methods Default Methods Modifier and Type Method Description float
calculateDissimilarity(chemaxon.struc.Molecule target)
Calculates dissimilarity score between the previously set query and the provided target molecule.default DissimilarityCalculator
create(DFEntity targetEntity, chemaxon.struc.Molecule query, chemaxon.sss.search.JChemSearchOptions options, chemaxon.standardizer.Standardizer standardizer)
Creates an instance ofDissimilarityCalculator
for giventargetEntity
type.
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Method Detail
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create
default DissimilarityCalculator create(DFEntity targetEntity, chemaxon.struc.Molecule query, chemaxon.sss.search.JChemSearchOptions options, chemaxon.standardizer.Standardizer standardizer)
Creates an instance ofDissimilarityCalculator
for giventargetEntity
type.- Parameters:
targetEntity
- target entity - JChem Base, JPC, ...query
- query molecule - stored for later calculation with target moleculeoptions
- JChem search optionsstandardizer
- standardizer, can benull
- Returns:
- instance of
DissimilarityCalculator
ornull
if calculator does not fit thetargetEntity
type
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calculateDissimilarity
float calculateDissimilarity(chemaxon.struc.Molecule target) throws chemaxon.descriptors.MDGeneratorException
Calculates dissimilarity score between the previously set query and the provided target molecule.- Parameters:
target
- Molecule to compare with query- Returns:
- dissimilarity between query and target
- Throws:
chemaxon.descriptors.MDGeneratorException
- if failed to generate descriptor.
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