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.

  • Constructor Summary

    Constructors
    Constructor
    Description
    Deprecated, for removal: This API element is subject to removal in a future version.
    Construct an empty builder.
    Deprecated, for removal: This API element is subject to removal in a future version.
    Construct a builder with stored structures.
  • Method Summary

    Modifier and Type
    Method
    Description
    int
    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>
    MolInput
    Deprecated, for removal: This API element is subject to removal in a future version.
    Build immutable input descriptor.
    int
    Deprecated, for removal: This API element is subject to removal in a future version.
    Added structure count.

    Methods inherited from class java.lang.Object

    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
  • Constructor Details

    • MolInputBuilder

      public MolInputBuilder()
      Deprecated, for removal: This API element is subject to removal in a future version.
      Construct an empty builder.
    • MolInputBuilder

      public 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.
      Parameters:
      mols - Structures to store
  • Method Details

    • addMolecule

      public int addMolecule(Molecule m)
      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
    • addMolecules

      public int addMolecules(Collection<? extends Molecule> mols)
      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
    • addMolecules

      public int addMolecules(Iterator<? extends Molecule> mols)
      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
    • addMolecules

      public 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.
      Parameters:
      mols - Structures to be added
      standardize - Standardization to apply on the strucutres. Will be invoked on the iterated structures without cloning..
      Returns:
      ID of the first structure to be added
    • 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 use
      comp - Comparator to use
      Returns:
      Immutable input descriptor
    • 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.