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PoseBench 0.6.0
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PoseBench 0.6.0

Contents:

  • Installation
  • Tutorials
  • How to prepare PoseBench data
  • Available inference methods
  • How to run a sweep of benchmarking experiments
  • How to run inference with individual methods
  • How to run inference with a method ensemble
  • How to create comparative plots of inference results
  • For developers
  • Acknowledgements
  • Citing this work
  • Bonus

Default Configs

  • Analysis
  • Data
  • Model

API Reference

  • Binding site crop preparation
  • Complex alignment
  • Inference relaxation
  • Minimize energy
  • Ensemble generation
  • Data utilities
  • Model utilities
  • General utilities
  • OmegaConf resolvers
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AcknowledgementsΒΆ

PoseBench builds upon the source code and data from the following projects:

  • AutoDock-Vina

  • alphafold3

  • casp15_ligand

  • chai-lab

  • DiffDock

  • DynamicBind

  • FABind

  • FlowDock

  • lightning-hydra-template

  • NeuralPLexer

  • ProteinWorkshop

  • posebusters

  • posebusters_em

  • RoseTTAFold-All-Atom

  • tulip

We thank all their contributors and maintainers!

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