Yin Fang
commited on
Commit
Β·
8d62ec9
1
Parent(s):
1def893
Update app.py
Browse files
app.py
CHANGED
|
@@ -139,7 +139,10 @@ def opt_process(opt_input):
|
|
| 139 |
results = data[(data['improvement']> 0) & (data['sim']>0.4)]
|
| 140 |
opt_output = results["candidates"].tolist()
|
| 141 |
opt_output_imp = results["improvement"].tolist()
|
|
|
|
| 142 |
opt_output_sim = results["sim"].tolist()
|
|
|
|
|
|
|
| 143 |
|
| 144 |
smis = [sf.decoder(i) for i in opt_output]
|
| 145 |
mols = []
|
|
@@ -153,18 +156,7 @@ def opt_process(opt_input):
|
|
| 153 |
subImgSize=(200,200),
|
| 154 |
legends=['' for x in mols]
|
| 155 |
)
|
| 156 |
-
|
| 157 |
-
return opt_input_img, "\n".join(opt_output), opt_output_imp, opt_output_sim, opt_output_img
|
| 158 |
-
# examples = [
|
| 159 |
-
|
| 160 |
-
# ['[C][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][O][C][C][Ring1][N]'],['[C][C][S][C][C][S][C][C][C][S][C][C][S][C][Ring1][=C]']
|
| 161 |
-
|
| 162 |
-
# ]
|
| 163 |
-
|
| 164 |
-
|
| 165 |
-
|
| 166 |
-
# iface = gr.Interface(fn=greet, inputs="text", outputs="numpy", title="Molecular Language Model as Multi-task Generator",examples=examples)
|
| 167 |
-
# iface.launch()
|
| 168 |
|
| 169 |
with gr.Blocks() as demo:
|
| 170 |
gr.Markdown("# MolGen: Molecular Language Model as Multi-task Generator")
|
|
@@ -178,7 +170,7 @@ with gr.Blocks() as demo:
|
|
| 178 |
|
| 179 |
with gr.Column():
|
| 180 |
gen_output = gr.Textbox(label="Generation Results", lines=5, placeholder="")
|
| 181 |
-
gen_output_image = gr.Image(
|
| 182 |
|
| 183 |
gr.Examples(
|
| 184 |
examples=[["[C][=C][C][=C][C][=C][Ring1][=Branch1]"],
|
|
@@ -202,7 +194,7 @@ with gr.Blocks() as demo:
|
|
| 202 |
opt_output_imp = gr.Textbox(label="Optimization Property Improvements", lines=3, placeholder="")
|
| 203 |
opt_output_sim = gr.Textbox(label="Similarity", lines=3, placeholder="")
|
| 204 |
opt_output_img = gr.Textbox(label="Output Visualization", lines=3, placeholder="")
|
| 205 |
-
opt_output_img = gr.Image(
|
| 206 |
|
| 207 |
gr.Examples(
|
| 208 |
examples=[
|
|
|
|
| 139 |
results = data[(data['improvement']> 0) & (data['sim']>0.4)]
|
| 140 |
opt_output = results["candidates"].tolist()
|
| 141 |
opt_output_imp = results["improvement"].tolist()
|
| 142 |
+
opt_output_imp = [str(i) for i in opt_output_imp]
|
| 143 |
opt_output_sim = results["sim"].tolist()
|
| 144 |
+
opt_output_sim = [str(i) for i in opt_output_sim]
|
| 145 |
+
|
| 146 |
|
| 147 |
smis = [sf.decoder(i) for i in opt_output]
|
| 148 |
mols = []
|
|
|
|
| 156 |
subImgSize=(200,200),
|
| 157 |
legends=['' for x in mols]
|
| 158 |
)
|
| 159 |
+
return opt_input_img, "\n".join(opt_output), "\n".join(opt_output_imp), "\n".join(opt_output_sim), opt_output_img
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 160 |
|
| 161 |
with gr.Blocks() as demo:
|
| 162 |
gr.Markdown("# MolGen: Molecular Language Model as Multi-task Generator")
|
|
|
|
| 170 |
|
| 171 |
with gr.Column():
|
| 172 |
gen_output = gr.Textbox(label="Generation Results", lines=5, placeholder="")
|
| 173 |
+
gen_output_image = gr.Image(label="Visualization")
|
| 174 |
|
| 175 |
gr.Examples(
|
| 176 |
examples=[["[C][=C][C][=C][C][=C][Ring1][=Branch1]"],
|
|
|
|
| 194 |
opt_output_imp = gr.Textbox(label="Optimization Property Improvements", lines=3, placeholder="")
|
| 195 |
opt_output_sim = gr.Textbox(label="Similarity", lines=3, placeholder="")
|
| 196 |
opt_output_img = gr.Textbox(label="Output Visualization", lines=3, placeholder="")
|
| 197 |
+
opt_output_img = gr.Image(label="Output Visualization")
|
| 198 |
|
| 199 |
gr.Examples(
|
| 200 |
examples=[
|