maabuu/posebusters

Issues

• Wrong number of items passed 10, placement implies 1

  #44 opened 2 months ago by yddr
  4

• Can poseBusters support gpu running

  #41 opened 3 months ago by binxi0629
  2

• Freezing when scoring predicted ligand conformations using `.pdb` ground-truth ligand files

  #38 opened 4 months ago by amorehead
  3

• What the meaning of "interest ligand"?

  #35 opened 4 months ago by leaves520
  5

• Loading `mol_true` entry as a `.mol2` file leads to a sanitization runtime error

  #36 opened 4 months ago by amorehead
  3

• Vina results are not able to reproduce.

  #31 opened 6 months ago by rytakahas
  4

• Unable to calculate RMSD for certain ligands

  #34 opened 6 months ago by amorehead
  2

• Infinite loop on large complexes?

  #28 opened 7 months ago by amorehead
  2

• Symmetry-corrected RMSD

  #27 opened 7 months ago by eunos-1128
  5

• [question] benchmark set: 308 vs 428

  #26 opened 7 months ago by alexanderbonnet
  2

• Is the manuscript's plotting code available?

  #23 opened 8 months ago by amorehead
  1

• Scripts for Molecular mechanics energy minimization

  #19 opened 10 months ago by AustinApple
  3

• Return ligand RMSD

  #18 opened a year ago by patrickbryant1
  1

• PoseBusters Benchmark set

  #16 opened a year ago by OnlyEpisode
  1

• format of file_table.csv

  #15 opened a year ago by lindafei01
  2

• water/inorganic_cofactors mixup

  #13 opened a year ago by andersx
  1

• Wrong type signature in `bust`

  #11 opened a year ago by mbackenkoehler
  1

• Add API to return dataframe?

  #9 opened a year ago by ameya98
  1

• PDB benchmarkset available for download

  #7 opened a year ago by andersx
  1