schrodinger/gpusimilarity

Issues

• Merging multiple databases not working

  #63 opened 4 years ago by Mariewelt
  1

• gpu server launching issue

  #62 opened 5 years ago by suneelbvs
  4

• Request: add pseudo-substructure search w/tversky

  #61 opened 5 years ago by tantrev
  0

• Can't get results for search query

  #59 opened 5 years ago by Mariewelt
  3

• Return total results count along with results

  #57 opened 5 years ago by lorton
  1

• GPUSim returns N IDs, not N unique smiles

  #55 opened 6 years ago by lorton
  0

• When creating fsim file, skip invalid smiles and dump them to an error smiles file

  #52 opened 6 years ago by lorton
  0

• GPUSimilarity doesn't build with TravisCI

  #47 opened 6 years ago by lorton
  0

• De-duplicate based on unique smiles

  #44 opened 6 years ago by lorton
  0

• Structure fingerprint not matching

  #43 opened 6 years ago by lorton
  3

• building error

  #42 opened 6 years ago by poganyp
  7

• Sort fingerprint databases by number of on-bits, use to pre-screen

  #41 opened 6 years ago by lorton
  0

• Support multi-GPU setups

  #21 opened 6 years ago by lorton
  0

• Can't create Fingerprint databases with more than ~4gb file size

  #37 opened 6 years ago by lorton
  0

• Make arg parsing not terrible

  #35 opened 6 years ago by lorton
  0

• Allow searching on data sets that don't fit in GPU memory

  #20 opened 6 years ago by lorton
  1

• Rearchitect code so single backend is aware of all databases

  #22 opened 6 years ago by lorton
  0

• Support returning only (and all) results better than a similarity cutoff

  #27 opened 6 years ago by lorton
  0

• Add ability to specify GPU bitcount from server startup

  #28 opened 6 years ago by lorton
  0

• Add ability to merge multiple fsim files into one

  #33 opened 6 years ago by lorton
  0

• Switch CPU sorting from home-spun bubble sort

  #32 opened 6 years ago by lorton
  1

• Port fingerprint folding to GPU

  #30 opened 6 years ago by lorton
  0

• error in make

  #19 opened 6 years ago by JYang25
  3

• 'qInfo' was not declared in this scope

  #16 opened 6 years ago by JYang25
  4

• Add ability to get variable amount of results back

  #14 opened 6 years ago by lorton
  0

• Have we benchmarked this against ChemFP?

  #13 opened 7 years ago by lilleswing
  2

• stop requiring ipycluster for searches

  #10 opened 7 years ago by greglandrum
  3

• Get building on up to date Ubuntu 16.04

  #8 opened 7 years ago by lorton
  0

• Add the ability to search across all available databases

  #5 opened 7 years ago by lorton
  1

• Add command line access to CPU only mode

  #3 opened 7 years ago by lorton
  0

• Get building working for open source version

  #1 opened 7 years ago by lorton
  2