Update app.py
Browse files
app.py
CHANGED
@@ -79,21 +79,9 @@ def greet(name):
|
|
79 |
)
|
80 |
sf_output = [tokenizer.decode(g, skip_special_tokens=True, clean_up_tokenization_spaces=True).replace(" ","") for g in molecules]
|
81 |
sf_output = list(set(sf_output))
|
82 |
-
|
83 |
-
|
84 |
-
|
85 |
-
|
86 |
-
|
87 |
-
input_plogp = plogp(input_sm)
|
88 |
-
plogp_improve = [plogp(i)-input_plogp for i in sm_output]
|
89 |
-
|
90 |
-
|
91 |
-
sim = [sim(i,input_sm) for i in sm_output]
|
92 |
-
|
93 |
-
candidate_selfies = {"candidates": sf_output, "improvement": plogp_improve, "sim": sim}
|
94 |
-
data = pd.DataFrame(candidate_selfies)
|
95 |
-
|
96 |
-
return data
|
97 |
|
98 |
|
99 |
|
|
|
79 |
)
|
80 |
sf_output = [tokenizer.decode(g, skip_special_tokens=True, clean_up_tokenization_spaces=True).replace(" ","") for g in molecules]
|
81 |
sf_output = list(set(sf_output))
|
82 |
+
|
83 |
+
return sf_output
|
84 |
+
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
85 |
|
86 |
|
87 |
|