Package com.actelion.research.chem.conf
Class ConformerSetGenerator
- java.lang.Object
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- com.actelion.research.chem.conf.ConformerSetGenerator
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public class ConformerSetGenerator extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static int
CONFORMERS
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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)
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Method Summary
All Methods Instance Methods Concrete Methods 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)
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Field Detail
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CONFORMERS
public static final int CONFORMERS
- See Also:
- Constant Field Values
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Constructor Detail
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ConformerSetGenerator
public ConformerSetGenerator(int maxNrConfs, int strategy, boolean useFF, long seed)
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ConformerSetGenerator
public ConformerSetGenerator(int maxConfs)
STRATEGY_LIKELY_RANDOM was evaluated to be the best strategy for reproducing bioactive conformers (J.W. 05/19)
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ConformerSetGenerator
public ConformerSetGenerator()
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ConformerSetGenerator
public ConformerSetGenerator(boolean useFF)
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ConformerSetGenerator
public ConformerSetGenerator(boolean useFF, long seed)
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Method Detail
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setThreadMaster
public void setThreadMaster(ThreadMaster tm)
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generateConformerSet
public ConformerSet generateConformerSet(StereoMolecule mol)
Generates a set of distinct conformers of the canonical largest fragment of the passed molecule.- Parameters:
mol
-- Returns:
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