cafierom commited on
Commit
f50efc8
·
verified ·
1 Parent(s): 53d7bb3

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +2 -2
app.py CHANGED
@@ -141,7 +141,7 @@ def calc_qed(smiles):
141
  qed = [Chem.QED.default(mol) for mol in mols]
142
  return qed,mols
143
 
144
- def gen_mask(smile_in: str) -> str:
145
  """
146
  Generate Analogues of a hit for hit expansion using generative mask-filling.
147
  The molecule corresponding to the input smiles is masked in different,
@@ -164,7 +164,7 @@ def gen_mask(smile_in: str) -> str:
164
  pic: An image of the molecules with QED values.
165
  """
166
  which_statins = [smile_in]
167
- percent_to_use = 0.10
168
  try:
169
  main_smiles = []
170
  main_entropy = []
 
141
  qed = [Chem.QED.default(mol) for mol in mols]
142
  return qed,mols
143
 
144
+ def gen_mask(smile_in: str, percent_mask: float) -> str:
145
  """
146
  Generate Analogues of a hit for hit expansion using generative mask-filling.
147
  The molecule corresponding to the input smiles is masked in different,
 
164
  pic: An image of the molecules with QED values.
165
  """
166
  which_statins = [smile_in]
167
+ percent_to_use = percent_mask
168
  try:
169
  main_smiles = []
170
  main_entropy = []