Package com.chemaxon.clustering.common
Class MolInputBuilder
java.lang.Object
com.chemaxon.clustering.common.MolInputBuilder
@Beta
@PublicAPI
@SubjectToRemoval(date=JAN_01_2025)
@Deprecated(forRemoval=true)
public class MolInputBuilder
extends Object
Deprecated, for removal: This API element is subject to removal in a future version.
Convenience class to compose input from molecules to a clustering algorithm.
Please note that this class is marked with @Beta annotation, so it can be subject of incompatible changes or removal in later releases.
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Constructor Summary
ConstructorDescriptionDeprecated, for removal: This API element is subject to removal in a future version.Construct an empty builder.MolInputBuilder
(Collection<? extends Molecule> mols) Deprecated, for removal: This API element is subject to removal in a future version.Construct a builder with stored structures. -
Method Summary
Modifier and TypeMethodDescriptionint
Deprecated, for removal: This API element is subject to removal in a future version.Add a new structure.int
addMolecules
(Collection<? extends Molecule> mols) Deprecated, for removal: This API element is subject to removal in a future version.Add multiple structures.int
addMolecules
(Iterator<? extends Molecule> mols) Deprecated, for removal: This API element is subject to removal in a future version.Add multiple structures.int
addMolecules
(Iterator<? extends Molecule> mols, StandardizerWrapper standardize) Deprecated, for removal: This API element is subject to removal in a future version.Add multiple structures with preprocessing.<D extends Descriptor>
MolInputbuild
(DescriptorGenerator<D> gen, DescriptorComparator<D> comp) Deprecated, for removal: This API element is subject to removal in a future version.Build immutable input descriptor.int
size()
Deprecated, for removal: This API element is subject to removal in a future version.Added structure count.
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Constructor Details
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MolInputBuilder
public MolInputBuilder()Deprecated, for removal: This API element is subject to removal in a future version.Construct an empty builder. -
MolInputBuilder
Deprecated, for removal: This API element is subject to removal in a future version.Construct a builder with stored structures.- Parameters:
mols
- Structures to store
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Method Details
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addMolecule
Deprecated, for removal: This API element is subject to removal in a future version.Add a new structure.- Parameters:
m
- Structure to be added- Returns:
- ID of the structure
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addMolecules
Deprecated, for removal: This API element is subject to removal in a future version.Add multiple structures.- Parameters:
mols
- Structures to be added- Returns:
- ID of the first structure to be added
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addMolecules
Deprecated, for removal: This API element is subject to removal in a future version.Add multiple structures.- Parameters:
mols
- Structures to be added- Returns:
- ID of the first structure to be added
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addMolecules
Deprecated, for removal: This API element is subject to removal in a future version.Add multiple structures with preprocessing.- Parameters:
mols
- Structures to be addedstandardize
- Standardization to apply on the strucutres. Will be invoked on the iterated structures without cloning..- Returns:
- ID of the first structure to be added
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build
public <D extends Descriptor> MolInput build(DescriptorGenerator<D> gen, DescriptorComparator<D> comp) Deprecated, for removal: This API element is subject to removal in a future version.Build immutable input descriptor.- Type Parameters:
D
- Used descriptor- Parameters:
gen
- Generator to usecomp
- Comparator to use- Returns:
- Immutable input descriptor
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size
public int size()Deprecated, for removal: This API element is subject to removal in a future version.Added structure count.- Returns:
- Number of structures already added.
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