openforcefield/protein-ligand-benchmark

Issues

• Long term discussion: move away from gromacs topologies

  #39 opened 3 years ago
  0

• Get RTD to build on PR builds

  #38 opened 3 years ago
  4

• Fix Jnk1 charges

  #37 opened 2 years ago
  4

• Have each target input checked by several (3?) people?

  #36 opened 3 years ago
  1

• Better advertise livecomms paper (and add to README)

  #35 opened 3 years ago
  4

• Add difficulty tags to datasets

  #34 opened 3 years ago
  0

• Link to examples in README leads nowhere

  #32 opened 3 years ago
  0

• Remove or update targets Jnk1, bace_p2, galectin, and thrombin.

  #31 opened 3 years ago
  4

• Switch from pint to openff-units?

  #30 opened 3 years ago
  3

• Update yaml file contents

  #29 opened 3 years ago
  1

• Switch CI from travis to gh actions

  #28 opened 3 years ago
  0

• Review all included benchmark systems to ensure they are compatible with current best practices

  #27 opened 3 years ago
  1

• update readme to define dataset maintainers

  #25 opened 3 years ago
  0

• Clashing binding poses

  #24 opened 2 years ago
  14

• Looking for summary of benchmark contents

  #23 opened 3 years ago
  0

• Tyk2 ligand experimental data is missing experimental error

  #21 opened 3 years ago
  0

• protein.pdb files are not valid PDB files

  #20 opened 2 years ago
  7

• API to download data on demand

  #18 opened 3 years ago
  2

• Create round trip test for exp. unit conversions

  #17 opened 3 years ago
  1

• conda-forge installable package

  #16 opened 3 years ago
  2

• Empty cofactors_crystalwater pdb files

  #15 opened 3 years ago
  5

• Update `environment.yml` to use only `conda-forge`, `openff` namespace packages

  #14 opened 3 years ago
  1

• Choosing production dataset (not sample) via `set_data_dir` gives error when running example notebook

  #13 opened 4 years ago
  1

• The ligand name in sdf does not match the filename or the names in the yaml files.

  #12 opened 4 years ago
  0

• Add how to installation

  #11 opened 4 years ago
  1

• Change measurement in yml files from list to dict.

  #10 opened 3 years ago
  1

• Cannot generate protein topology file using Ambertools xleap from data/2020-02-07_tyk2/01_protein/crd/protein.pdb

  #9 opened 4 years ago
  1

• API docs not populated

  #8 opened 3 years ago
  0

• Add functions + tutorial for adding new data.

  #6 opened 4 years ago
  0

• Use `pytest.mark.parametrize` in `test_utils.py`

  #5 opened 2 years ago
  2