slochower/host-guest-benchmarks

Issues

• Atom ordering with amines (I think)

  #16 opened 4 years ago
  11

• Use OpenEye canonical isomeric SMILES in YAML

  #5 opened 5 years ago
  1

• bcd-but guest missing bound structures

  #4 opened 5 years ago
  1

• Add units in the YAML

  #3 opened 2 years ago
  2

• Determine SMIRKS coverage

  #2 opened 5 years ago
  0

• New data sources

  #1 opened 3 years ago
  2