Molecular geometry generation via RJMC
Reversible jump Monte Carlo (RJMC) engine for sampling molecular geometries in which atoms are created/destroyed.
Topology proposal engines
TopologyProposal |
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ProposalEngine |
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SmallMoleculeSetProposalEngine |
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PolymerProposalEngine |
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PointMutationEngine |
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PeptideLibraryEngine |
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NullProposalEngine |
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NaphthaleneProposalEngine |
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ButaneProposalEngine |
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PropaneProposalEngine |
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OpenMM System generation utilities
Geometry proposal engines
GeometryEngine |
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FFAllAngleGeometryEngine |
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OmegaGeometryEngine |
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Geometry utility classes
PredAtomTopologyIndex |
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BootstrapParticleFilter |
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GeometrySystemGenerator |
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GeometrySystemGeneratorFast |
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PredHBond |
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ProposalOrderTools |
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