Uses of Package
org.openmolecules.chem.conf.gen
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Packages that use org.openmolecules.chem.conf.gen Package Description com.actelion.research.chem.descriptor.flexophore.generator org.openmolecules.chem.conf.gen -
Classes in org.openmolecules.chem.conf.gen used by com.actelion.research.chem.descriptor.flexophore.generator Class Description ConformerGenerator This class generates 3D-conformers of a given molecule using the following strategy: All rotatable, non-ring bonds are determined. -
Classes in org.openmolecules.chem.conf.gen used by org.openmolecules.chem.conf.gen Class Description RigidFragment RigidFragmentCache This class implements a thread-save, concurrent cache of rigid fragments' 3D-atom-coordinates.RigidFragmentCache.CacheEntry RigidFragmentProvider An instance of this class is used by any ConformerGenerator to hand out one or multiple 3D-coordinate sets for rigid fragments within a molecules.RotatableBond A RotatableBond knows the two rigid fragments within a molecule that are connected by this bond.TorsionSet TorsionSetEliminationRule TorsionSetStrategy Knowing all rotatable bonds of an underlying molecule and knowing those rigid fragments that are connected by them, the TorsionSetStrategy provides a mechanism to deliver valid and unique torsion sets, each effectively defining an individual conformer.TorsionSetStrategyRandom