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@bigginlab

Bigginlab

Code from the Biggin Laboratory at the University of Oxford

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  1. ABFE_workflow ABFE_workflow Public

    This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

    Python 43 13

  2. OxCompBio OxCompBio Public

    Materials for the oxford computational biochemistry course including python

    Jupyter Notebook 41 18

  3. WaterDock-2.0 WaterDock-2.0 Public

    WaterDock-2.0 implementation with Akshay Sridhar

    Python 14 8

  4. WaterDock_pymol WaterDock_pymol Public

    pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)

    Python 10 7

  5. aescore aescore Public

    Forked from RMeli/aescore

    Learning Protein-Ligand Properties with Atomic Environment Vectors

    Python 9 8

  6. fragment-opt-abfe-benchmark fragment-opt-abfe-benchmark Public

    Forked from IAlibay/fragment-opt-abfe-benchmark

    Benchmark set for absolute binding free energy calculations of fragment optimisations

    Python 4 1

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