Package com.actelion.research.chem.conf

Class ConformerSetGenerator

java.lang.Object

com.actelion.research.chem.conf.ConformerSetGenerator

public class ConformerSetGenerator
extends java.lang.Object

Field Summary

Fields

Modifier and Type	Field	Description
static int	CONFORMERS

Constructor Summary

Constructors

Constructor	Description
ConformerSetGenerator()
ConformerSetGenerator(boolean useFF)
ConformerSetGenerator(boolean useFF, long seed)
ConformerSetGenerator(int maxConfs)	STRATEGY_LIKELY_RANDOM was evaluated to be the best strategy for reproducing bioactive conformers (J.W.
ConformerSetGenerator(int maxNrConfs, int strategy, boolean useFF, long seed)

Method Summary

Modifier and Type	Method	Description
ConformerSet	generateConformerSet(StereoMolecule mol)	Generates a set of distinct conformers of the canonical largest fragment of the passed molecule.
void	setThreadMaster(ThreadMaster tm)

Methods inherited from class java.lang.Object

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

Field Detail

CONFORMERS

public static final int CONFORMERS

See Also:

Constant Field Values

Constructor Detail

ConformerSetGenerator

public ConformerSetGenerator(int maxNrConfs,
                             int strategy,
                             boolean useFF,
                             long seed)

ConformerSetGenerator

public ConformerSetGenerator(int maxConfs)

STRATEGY_LIKELY_RANDOM was evaluated to be the best strategy for reproducing bioactive conformers (J.W. 05/19)

ConformerSetGenerator

public ConformerSetGenerator()

ConformerSetGenerator

public ConformerSetGenerator(boolean useFF)

ConformerSetGenerator

public ConformerSetGenerator(boolean useFF,
                             long seed)

Method Detail

setThreadMaster

public void setThreadMaster(ThreadMaster tm)

generateConformerSet

public ConformerSet generateConformerSet(StereoMolecule mol)

Generates a set of distinct conformers of the canonical largest fragment of the passed molecule.

Parameters:

mol -

Returns: