isayev/ANI1_dataset

Issues

• FigShare python scripts have bugs

  #13 opened 5 months ago by jfreeze95
  0

• Classical forcefields dataset for AN1

  #12 opened 9 months ago by tkreiman
  0

• Publish sha256 hashes for improved user safety

  #9 opened 3 years ago by rsokl
  0

• Potential smile/coordinate discrepency

  #8 opened 6 years ago by max-hoffman
  0

• Data license?

  #7 opened 6 years ago by oon3m0oo
  1

• equilibrium geometies

  #6 opened 6 years ago by wikpron
  0

• parameters used for DFT calculations?

  #5 opened 7 years ago by timaro
  2

• mol2 files describing molecular topology?

  #4 opened 7 years ago by jchodera
  8

• How are the "self interaction energies" computed?

  #2 opened 7 years ago by leifjacobson
  1

• GDB 10 dataset

  #3 opened 7 years ago by proteneer
  2

• Units?

  #1 opened 7 years ago by lilleswing
  2