ConformerGenerator |
This class generates 3D-conformers of a given molecule using the following strategy:
All rotatable, non-ring bonds are determined.
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RigidFragment |
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RigidFragmentCache |
This class implements a thread-save, concurrent cache of rigid fragments' 3D-atom-coordinates.
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RigidFragmentCache.CacheEntry |
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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.
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RotatableBond |
A RotatableBond knows the two rigid fragments within a molecule
that are connected by this bond.
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TorsionSet |
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TorsionSetEliminationRule |
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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.
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TorsionSetStrategyAdaptiveRandom |
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TorsionSetStrategyLikelySystematic |
TorsionSetStrategy that systematically creates all possible TorsionSets in
batches while keeping a focus on the likelyhood of individual torsions.
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TorsionSetStrategyRandom |
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