stan-his/DeepFMPO

Issues

• Suggestion: Replace [Yb],[Lu] placeholders with '*' in SMILES strings of fragments

  #7 opened a year ago by madiha1ahmed
  0

• Mean score drops to -1 after ~200 Iterations

  #6 opened 2 years ago by spadavec
  7

• Thanks for this awesome work !! But how do we change the number of molecules to be optimized in the code ? for example if I give 5k molecules as lead, less than 500 only I am able to extract from the Show_Epoch procedure. . ?

  #5 opened 3 years ago by bengeof
  0

• Some inconsistencies between code and paper

  #3 opened 5 years ago by MherMatevosyan
  1

• Remove build specification from conda-environment.yml

  #2 opened 5 years ago by MCompChem
  0