Issues

• Incorrect dataset names

  openforcefield/qca-dataset-submission#448 · Filter by author lilyminium opened on Apr 1, 2025
  2

  

• Retagging CI Sometimes Does Not Retag

  github-ci
  openforcefield/qca-dataset-submission#433 · Filter by author jaclark5 opened on Mar 7, 2025
  2

  

• Update CI to only re-tag PR where tagging happens

  enhancementgithub-ci
  openforcefield/qca-dataset-submission#423 · Filter by author lilyminium opened on Jan 16, 2025
  1

  

• Pass errors through

  enhancementgithub-ci
  openforcefield/qca-dataset-submission#388 · Filter by author lilyminium opened on Sep 26, 2024
  1

  

• Update automation for new GH project boards

  github-ci
  openforcefield/qca-dataset-submission#370 · Filter by author j-wags opened on Aug 30, 2024
  3

• Add trajectory saving options to CI report

  enhancementgithub-ci
  openforcefield/qca-dataset-submission#340 · Filter by author jthorton opened on Nov 22, 2023

• Some molecules in industry benchmark set have invalid CMILES

  openforcefield/qca-dataset-submission#327 · Filter by author j-wags opened on Aug 16, 2023
  1

  

• mkl library for xtb workers

  enhancementxtb
  openforcefield/qca-dataset-submission#296 · Filter by author pavankum opened on Jun 1, 2022

• Informative handling of validation script errors

  enhancementgithub-ci
  openforcefield/qca-dataset-submission#203 · Filter by author SimonBoothroyd opened on Apr 20, 2021
  

• BindingDB dataset(s) for benchmarking drug- and lead-like compounds

  suggested dataset
  openforcefield/qca-dataset-submission#188 · Filter by author dotsdl opened on Mar 3, 2021

• Add iodine molecules to benchmark torsiondrives dataset

  suggested dataset
  openforcefield/qca-dataset-submission#187 · Filter by author dotsdl opened on Mar 1, 2021

• Make error cycling decrement priority for failled computations

  enhancementgithub-ci
  openforcefield/qca-dataset-submission#181 · Filter by author dotsdl opened on Feb 4, 2021
  

• Add dataset index updating automation

  enhancementgithub-ci
  openforcefield/qca-dataset-submission#175 · Filter by author dotsdl opened on Jan 15, 2021
  

• Add canary tests for prod envs

  github-ci
  openforcefield/qca-dataset-submission#166 · Filter by author dotsdl opened on Nov 16, 2020

• Potential dataset: TCAMS

  suggested dataset
  openforcefield/qca-dataset-submission#138 · Filter by author j-wags opened on Sep 23, 2020

• Add collection tags to lifecycle

  reviewed-2025
  openforcefield/qca-dataset-submission#122 · Filter by author dotsdl opened on Aug 2, 2020
  1

• Challenge compounds to parameterize

  suggested dataset
  openforcefield/qca-dataset-submission#68 · Filter by author shuail opened on Nov 27, 2019
  2

• Use Sellers fragment set as test

  suggested dataset
  openforcefield/qca-dataset-submission#63 · Filter by author davidlmobley opened on Oct 3, 2019

• Add suggested torsions from Chris Bayly

  suggested dataset
  openforcefield/qca-dataset-submission#62 · Filter by author davidlmobley opened on Sep 26, 2019

• Rename specification columns

  reviewed-2025
  openforcefield/qca-dataset-submission#60 · Filter by author dgasmith opened on Sep 18, 2019
  1

• Potential dataset: Molecules from pharma partners in BindingDB

  suggested dataset
  openforcefield/qca-dataset-submission#44 · Filter by author jchodera opened on Sep 2, 2019
  1

• Missing chemistry to (potentially) cover post-release-1

  reviewed-2025
  openforcefield/qca-dataset-submission#40 · Filter by author davidlmobley opened on Aug 15, 2019

• Other open molecule dataset ideas

  suggested dataset
  openforcefield/qca-dataset-submission#19 · Filter by author jchodera opened on Jul 5, 2019

• Potential dataset: PDB Ligand Expo (30K molecules)

  suggested dataset
  openforcefield/qca-dataset-submission#18 · Filter by author jchodera opened on Jul 5, 2019
  2

• Potential dataset: Drugbank all (13K molecules)

  suggested dataset
  openforcefield/qca-dataset-submission#17 · Filter by author jchodera opened on Jul 5, 2019
  7