MobleyLab/benchmarksets

Issues

• gdcc-set2 and CB experimental Delta H is missing

  #73 opened 4 years ago by saharctech
  4

• Include additional data, references

  #72 opened 5 years ago by davidlmobley
  0

• PDB files for BRD4 parameterized systems are missing CONECT records

  #70 opened 5 years ago by jchodera
  2

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

  #68 opened 6 years ago by guoweiqi
  2

• Add machine-readable tables for all the sets

  #67 opened 7 years ago by slochower
  3

• Errors using cyclic host `mol2` files with non-unique atom names

  #64 opened 7 years ago by slochower
  11

• Typo in reference for Lysozyme L99A/M102Q - catechol experimental value?

  #63 opened 7 years ago by andrrizzi
  3

• Update README.md to reflect how to cite (once discussion is final)

  #61 opened 7 years ago
  4

• Mixed 1-4 scaling?

  #62 opened 7 years ago by davidlmobley
  2

• Parmed bug affecting cyclodextrin files

  #60 opened 8 years ago by andrrizzi
  6

• Provide compound ID for all files

  #55 opened 8 years ago by davidlmobley
  5

• Provide bound-state starting structures for hosts

  #50 opened 8 years ago by davidlmobley
  5

• Deposit calculated values for provided files when available

  #53 opened 8 years ago by davidlmobley
  5

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

  #54 opened 8 years ago by davidlmobley
  6

• Provide suitable README files for CB7, GDCC benchmarks

  #49 opened 8 years ago by davidlmobley
  0

• Get CD benchmarks in?

  #45 opened 8 years ago by davidlmobley
  3

• CD mol2 files coordinates starting in the binding pocket

  #41 opened 8 years ago by andrrizzi
  20

• Add additional supplementary data, perhaps in markdown files?

  #42 opened 8 years ago by davidlmobley
  5

• Split out sections into separate TeX files for better editing

  #14 opened 9 years ago by davidlmobley
  10

• Update text to reflect host-guest sets added in #22

  #24 opened 8 years ago by davidlmobley
  1

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

  #23 opened 8 years ago by davidlmobley
  0

• Include link to BindingDB host-guest data which is now up

  #17 opened 8 years ago by davidlmobley
  1

• Fix PDB code in table

  #16 opened 8 years ago by davidlmobley
  1

• Connect with Zenodo for citeable DOIs for versions of this repo

  #8 opened 8 years ago by davidlmobley
  1

• Update lysozyme figures with residue labeling

  #15 opened 9 years ago by davidlmobley
  0

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

  #9 opened 9 years ago by davidlmobley
  0

• Resurrect my spec sheet for benchmark set data

  #7 opened 9 years ago by davidlmobley
  0

• Decide what criteria benchmark systems should meet

  #6 opened 9 years ago by davidlmobley
  0

• Provide guidance on here about documenting benchmark systems

  #5 opened 9 years ago by davidlmobley
  0

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

  #4 opened 9 years ago by davidlmobley
  0

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

  #1 opened 9 years ago by davidlmobley
  0

• Attempt to associate benchmarks with readily available computational materials

  #3 opened 9 years ago by davidlmobley
  0

• Attempt to associate benchmarks with readily available experimental materials

  #2 opened 9 years ago by davidlmobley
  0