chemaxon.reaction
Class ConcurrentReactorProcessor

java.lang.Object
  chemaxon.reaction.ConcurrentReactorProcessor

public class ConcurrentReactorProcessor
extends java.lang.Object

Executes a chemical reaction: creates products from reactants with reaction center data. If the reaction centers have not yet been searched for, uses substructure search to find and (optionally) store them. Provides command line interface and API to concurrent reaction processing.

See the documentation for details.

An example usage of the API:

 MolExporter exporter = new MolExporter(System.out, "smiles");
 Molecule rxnmol = new MolImporter("reaction.rxn").read();
 MolImporter[] importers = new MolImporter[] { new MolImporter("reactants1.smiles"), new MolImporter("reactants2.smiles") };

 // create Reactor
 Reactor reactor = new Reactor();

 // set reactor properties
 reactor.setIgnoreRules(Reactor.IGNORE_REACTIVITY | Reactor.IGNORE_SELECTIVITY);

 // set the reaction ('rxnmol' is the reaction molecule)
 // reaction rules are read from RDF/MRV tags
 reactor.setReaction(rxnmol);

 // create ConcurrentReactorProcessor
 ConcurrentReactorProcessor crp = new ConcurrentReactorProcessor();

 // set the reactor for ConcurrentReactorProcessor
 crp.setReactor(reactor);

 // set the reactant iterators and the processing mode for ConcurrentReactorProcessor
 crp.setReactantIterators(MoleculeIteratorFactory.getMoleculeIterators(importers), ConcurrentReactorProcessor.MODE_COMBINATORIAL);

 // react the reactants and export the output (reactions are performed in concurrent mode)
 Molecule[] products;
 while ((products = crp.react()) != null) {
     for (Molecule product : products) {
         exporter.write(product);
     }
 }
 

Since:

JChem 5.2

Version:

JChem 5.5, 03/01/2011

Author:

Zsolt Mohacsi

Field Summary

static int	MODE_COMBINATORIAL Mode constant: combinatorial mode.
static int	MODE_SEQUENTIAL Mode constant: sequential mode.

Constructor Summary

ConcurrentReactorProcessor()

Method Summary

double	getProgress() Estimates the progress.
Molecule[]	getReactants() Returns the input reactants of the last processed reaction.
void	initialize() For internal use only.
static void	main(java.lang.String[] args) Command line entry point.
Molecule[]	react() Generates the product list(s) for all reactant sets.
java.util.List<Molecule[]>	reactNext() Reacts the next reactant set and returns all product sets in a list.
void	setReactantIterators(MoleculeIterator[] reactantIterators, int mode) Sets the reactant iterators.
void	setReactantIterators(MoleculeIterator[] reactantIterators, int mode, java.lang.String cacheFormat, double reservedMemorySize, boolean ignoreError) Sets the reactant iterators.
void	setReactantSetEnumerator(ReactantSetEnumeration e) Sets the reactant set enumerator.
void	setReactor(Reactor reactor) Sets the Reactor object that will be used for reaction processing.
void	setWorkerThreadCount(int workerThreadCount) Sets the number of worker threads.

Methods inherited from class java.lang.Object

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

Field Detail

MODE_SEQUENTIAL

public static final int MODE_SEQUENTIAL

Mode constant: sequential mode.

See Also:

Constant Field Values

MODE_COMBINATORIAL

public static final int MODE_COMBINATORIAL

Mode constant: combinatorial mode.

See Also:

Constant Field Values

Constructor Detail

ConcurrentReactorProcessor

public ConcurrentReactorProcessor()

Method Detail

setReactor

public void setReactor(Reactor reactor)

Sets the Reactor object that will be used for reaction processing.

Parameters:

reactor - is the reactor object

setReactantIterators

public void setReactantIterators(MoleculeIterator[] reactantIterators,
                                 int mode)
                          throws ReactionException,
                                 java.io.IOException

Sets the reactant iterators. Input reactants are read from reactant iterators, and enumerated in sequential or combinatorial mode, as set by the mode parameter.

Parameters:

reactantIterators - is the MoleculeIterator array from which the input molecules are read

mode - is the enumeration mode: MODE_SEQUENTIAL or MODE_COMBINATORIAL

Throws:

ReactionException - if read error occurred

java.io.IOException - in case of I/O error

setReactantIterators

public void setReactantIterators(MoleculeIterator[] reactantIterators,
                                 int mode,
                                 java.lang.String cacheFormat,
                                 double reservedMemorySize,
                                 boolean ignoreError)
                          throws ReactionException,
                                 java.io.IOException

Sets the reactant iterators. Input reactants are read from reactant iterators, and enumerated in sequential or combinatorial mode, as set by the mode parameter.

Parameters:

reactantIterators - is the MoleculeIterator array from which the input molecules are read

mode - is the enumeration mode: MODE_SEQUENTIAL or MODE_COMBINATORIAL

cacheFormat - the format for storing molecules in cache

reservedMemorySize - the memory size in MB that should be reserved

ignoreError - is true if import errors should be ignored

Throws:

ReactionException - if read error occurred

java.io.IOException - in case of I/O error

setReactantSetEnumerator

public void setReactantSetEnumerator(ReactantSetEnumeration e)

Sets the reactant set enumerator. The reactant set enumerator enumerates the input reactants. The Molecule[] returned be ReactantSetEnumeration.next() will be used as input reactant array for Reactor.

Parameters:

e - is the reactant enumerator which enumerates the input reactants

See Also:

Reactor.setReactants(Molecule[])

initialize

public void initialize()
                throws ReactionException

For internal use only. Initialization is required only in very special cases.

Throws:

ReactionException - on reaction processing error

Since:

JChem 5.2.2.

react

public Molecule[] react()
                 throws ReactionException

Generates the product list(s) for all reactant sets. Calls the Reactor.react() method for all reactant sets and returns the next product list, or null if there are no more product lists.

The reactor and the reactant iterators or the reactant set enumerator should be set beforehand.

Returns:

the next product list, or null if there are no more product lists

Throws:

ReactionException - on reaction processing error

See Also:

getReactants()

reactNext

public java.util.List<Molecule[]> reactNext()
                                     throws ReactionException

Reacts the next reactant set and returns all product sets in a list. Reactant sets which does not generate products are skipped. null is returned if there are no more reactant sets to process.

Returns:

all product sets in a list for the next reactant set

Throws:

ReactionException - on reaction processing error

Since:

JChem 5.5

See Also:

getReactants()

getReactants

public Molecule[] getReactants()

Returns the input reactants of the last processed reaction. Should be called after react() or reactNext().

Returns:

the input reactants of the last processed reaction

Since:

JChem 5.5

setWorkerThreadCount

public void setWorkerThreadCount(int workerThreadCount)

Sets the number of worker threads.

• 0: worker thread count = number of available CPU cores

(default: 0)

Parameters:

workerThreadCount - number of worker threads

getProgress

public double getProgress()

Estimates the progress. Returns a number between 0 and 1, or returns -1. 0: none of the input molecules are processed, 1: all of the input molecules are processed, -1: information about progress can not be provided.

Returns:

a number that indicates the progress

main

public static void main(java.lang.String[] args)
                 throws java.lang.Exception

Command line entry point.

Parameters:

args - is the command line argument array

Throws:

java.lang.Exception - in case of error