com.chemaxon.clustering.common

Class MolInputBuilder

java.lang.Object

com.chemaxon.clustering.common.MolInputBuilder

@Beta
 @PublicAPI
public class MolInputBuilder
extends Object

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 and Description
MolInputBuilder() Construct an empty builder.
MolInputBuilder(Collection<? extends Molecule> mols) Construct a builder with stored structures.

Method Summary

Modifier and Type	Method and Description
int	addMolecule(Molecule m) Add a new structure.
int	addMolecules(Collection<? extends Molecule> mols) Add multiple structures.
int	addMolecules(Iterator<? extends Molecule> mols) Add multiple structures.
int	addMolecules(Iterator<? extends Molecule> mols, StandardizerWrapper standardize) Add multiple structures with preprocessing.
<D extends Descriptor> MolInput	build(DescriptorGenerator<D> gen, DescriptorComparator<D> comp) Build immutable input descriptor.
int	size() Added structure count.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

MolInputBuilder

public MolInputBuilder()

Construct an empty builder.

MolInputBuilder

public MolInputBuilder(Collection<? extends Molecule> mols)

Construct a builder with stored structures.

Parameters:

mols - Structures to store

Method Detail

addMolecule

public int addMolecule(Molecule m)

Add a new structure.

Parameters:

m - Structure to be added

Returns:

ID of the structure

addMolecules

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

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)

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)

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)

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()

Added structure count.

Returns:

Number of structures already added.