Spaces:
Runtime error
Runtime error
Commit
·
7985b8f
1
Parent(s):
de1112e
added model validation
Browse files
app.py
CHANGED
|
@@ -14,6 +14,8 @@ PROJECT_URL = "https://www.nature.com/articles/s41598-022-12180-x"
|
|
| 14 |
|
| 15 |
DEFAULT_PATH_DOCKER = "/home/user/app"
|
| 16 |
|
|
|
|
|
|
|
| 17 |
def load_and_filter_data(protein_id, ligand_smiles):
|
| 18 |
|
| 19 |
# generate random short id, make short
|
|
@@ -23,7 +25,12 @@ def load_and_filter_data(protein_id, ligand_smiles):
|
|
| 23 |
|
| 24 |
# check that ligand_smiles is not empty
|
| 25 |
if not ligand_smiles or ligand_smiles.strip() == "":
|
| 26 |
-
error_msg = f"!SMILES string is required"
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 27 |
raise gr.Error(error_msg, duration=5)
|
| 28 |
|
| 29 |
# Split the input SMILES string by ':' to get a list
|
|
@@ -99,7 +106,7 @@ def create_interface():
|
|
| 99 |
with gr.Column():
|
| 100 |
gr.Markdown("#### Target Protein")
|
| 101 |
protein_id = gr.Dropdown(
|
| 102 |
-
choices=
|
| 103 |
label="Target Protein ID",
|
| 104 |
info="Select the target protein from the dropdown menu.",
|
| 105 |
value="ada"
|
|
|
|
| 14 |
|
| 15 |
DEFAULT_PATH_DOCKER = "/home/user/app"
|
| 16 |
|
| 17 |
+
ENABLED_MODELS = ["ada"]
|
| 18 |
+
|
| 19 |
def load_and_filter_data(protein_id, ligand_smiles):
|
| 20 |
|
| 21 |
# generate random short id, make short
|
|
|
|
| 25 |
|
| 26 |
# check that ligand_smiles is not empty
|
| 27 |
if not ligand_smiles or ligand_smiles.strip() == "":
|
| 28 |
+
error_msg = f"!SMILES string is required 💥"
|
| 29 |
+
raise gr.Error(error_msg, duration=5)
|
| 30 |
+
|
| 31 |
+
|
| 32 |
+
if protein_id not in ENABLED_MODELS:
|
| 33 |
+
error_msg = f"!Invalid 💥 target protein ID, the available options are: {ENABLED_MODELS}. To do inference other proteins, you can run the model locally an train the model for each target protein."
|
| 34 |
raise gr.Error(error_msg, duration=5)
|
| 35 |
|
| 36 |
# Split the input SMILES string by ':' to get a list
|
|
|
|
| 106 |
with gr.Column():
|
| 107 |
gr.Markdown("#### Target Protein")
|
| 108 |
protein_id = gr.Dropdown(
|
| 109 |
+
choices=ENABLED_MODELS,
|
| 110 |
label="Target Protein ID",
|
| 111 |
info="Select the target protein from the dropdown menu.",
|
| 112 |
value="ada"
|