Issues

• Include additional data, references

  MobleyLab/benchmarksets#72 · Filter by author davidlmobley opened on Sep 23, 2020

• The SDF files for charged compounds aren't listing the formal charges of the atoms

  MobleyLab/benchmarksets#68 · Filter by author guoweiqi opened on May 28, 2019
  2

• Add machine-readable tables for all the sets

  MobleyLab/benchmarksets#67 · Filter by author slochower opened on Mar 7, 2018
  3

• Mixed 1-4 scaling?

  MobleyLab/benchmarksets#62 · Filter by author davidlmobley opened on Nov 17, 2017
  2

• Parmed bug affecting cyclodextrin files

  MobleyLab/benchmarksets#60 · Filter by author andrrizzi opened on Sep 20, 2017
  6

• Provide compound ID for all files

  MobleyLab/benchmarksets#55 · Filter by author davidlmobley opened on Aug 25, 2017
  5

• Should we use table titles and not numbers in markdown files?

  MobleyLab/benchmarksets#54 · Filter by author davidlmobley opened on Aug 25, 2017
  6

• Deposit calculated values for provided files when available

  MobleyLab/benchmarksets#53 · Filter by author davidlmobley opened on Aug 25, 2017
  5

• Provide bound-state starting structures for hosts

  MobleyLab/benchmarksets#50 · Filter by author davidlmobley opened on Aug 22, 2017
  5

• Provide suitable README files for CB7, GDCC benchmarks

  MobleyLab/benchmarksets#49 · Filter by author davidlmobley opened on Aug 22, 2017

• Add additional supplementary data, perhaps in markdown files?

  MobleyLab/benchmarksets#42 · Filter by author davidlmobley opened on Aug 2, 2017
  5

• CD mol2 files coordinates starting in the binding pocket

  MobleyLab/benchmarksets#41 · Filter by author andrrizzi opened on Jul 31, 2017
  20

• Add README.md for host-guest inputs; add additional info

  MobleyLab/benchmarksets#23 · Filter by author davidlmobley opened on Dec 20, 2016

• Update lysozyme figures with residue labeling

  MobleyLab/benchmarksets#15 · Filter by author davidlmobley opened on Sep 15, 2016
  

• Split out sections into separate TeX files for better editing

  MobleyLab/benchmarksets#14 · Filter by author davidlmobley opened on Sep 14, 2016
  10

• Decide whether to write and include info on what new benchmarks are most needed

  question
  MobleyLab/benchmarksets#9 · Filter by author davidlmobley opened on Sep 11, 2016

• Resurrect my spec sheet for benchmark set data

  planning
  MobleyLab/benchmarksets#7 · Filter by author davidlmobley opened on Sep 11, 2016
  

• Decide what criteria benchmark systems should meet

  question
  MobleyLab/benchmarksets#6 · Filter by author davidlmobley opened on Sep 11, 2016

• Provide guidance on here about documenting benchmark systems

  MobleyLab/benchmarksets#5 · Filter by author davidlmobley opened on Sep 11, 2016

• Add additional supporting data on host-guest and lysozyme systems

  data curationenhancement
  MobleyLab/benchmarksets#4 · Filter by author davidlmobley opened on Sep 11, 2016

• Attempt to associate benchmarks with readily available computational materials

  enhancementplanning
  MobleyLab/benchmarksets#3 · Filter by author davidlmobley opened on Sep 11, 2016

• Attempt to associate benchmarks with readily available experimental materials

  enhancementplanning
  MobleyLab/benchmarksets#2 · Filter by author davidlmobley opened on Sep 11, 2016

• Put raw data for paper tables here in a more easily accessible format

  data curation
  MobleyLab/benchmarksets#1 · Filter by author davidlmobley opened on Sep 11, 2016