Create app.py

app.py

@@ -0,0 +1,84 @@
+import gradio as gr
+from typing import List
+from utils import DbProcessor
+import os
+
+db_processor = DbProcessor()
+
+def get_data(
+        smiles: str, iupac: str, name: str, inchl: str, inchl_key: str, return_fields: List[str]
+        ):
+    smiles = smiles.strip()
+    iupac = iupac.strip()
+    name = name.strip()
+    inchl = inchl.strip()
+    inchl_key = inchl_key.strip()
+
+    inputs = {
+        "SMILES": smiles,
+        "IUPAC": iupac,
+        "NAME": name,
+        "InChI": inchl,
+        "InChIKey": inchl_key
+    }
+    
+    count = 0
+    query_type = None
+    for k, v in inputs.items():
+        if v:
+            count += 1
+            query_type = k
+
+    if count == 0 or count > 1:
+        return [f"For search, you should specify only one field, but you specified {count} fields"] * 5
+
+    result_template = {
+        'SMILES': "",
+        'IUPAC': "",
+        'InChI': "",
+        'InChIKey': "", 
+        'synonyms': ""
+    }
+
+    try:
+        result = db_processor.request_data(text_input=inputs[query_type], query_type=query_type, return_fields=return_fields)
+        for key, value in result.items():
+            if key in result_template:
+                result_template[key] = value
+        if "synonyms" in return_fields:
+            result_template["synonyms"] = str(result["synonyms"])[1:-1]
+
+        return [result_template['SMILES'], result_template['IUPAC'], result_template['synonyms'], result_template['InChI'], result_template['InChIKey']]
+    
+    except Exception as e:
+        print(e)
+        return ["Compound not found"] * 5
+
+main_interface = gr.Interface(
+    fn=get_data,
+    allow_flagging='never',
+    inputs=[
+        gr.Textbox(label="Search from SMILES", placeholder="Enter SMILES name here"),
+        gr.Textbox(label="Search from IUPAC", placeholder="Enter IUPAC name here"),
+        gr.Textbox(label="Search from trivial name", placeholder="Enter name here"),
+        gr.Textbox(label="Search from InChI", placeholder="Enter InChI here"),
+        gr.Textbox(label="Search from InChIKey", placeholder="Enter InChIKey here"),
+        gr.CheckboxGroup(choices=["IUPAC", "SMILES", "InChI", "InChIKey", "synonyms"], label="Choose data fields to request")
+    ],
+    outputs=[
+        gr.Textbox(label="SMILES name"), 
+        gr.Textbox(label="IUPAC name"), 
+        gr.Textbox(label="Synonyms"), 
+        gr.Textbox(label="InChI"), 
+        gr.Textbox(label="InChIKey")
+    ],
+    examples=[
+        ["", "", "(+)-PSI reagent", "", "", ["IUPAC", "SMILES", "InChI", "InChIKey", "synonyms"]],
+        ["CCCCO", "", "", "", "", ["IUPAC", "synonyms"]],
+        ["C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O", "", "", "", "", ["IUPAC", "SMILES", "InChI", "InChIKey", "synonyms"]],
+    ],
+    theme=gr.themes.Base()
+)
+
+if __name__ == "__main__":
+    main_interface.launch(share=True, auth=(os.getenv('user'), os.getenv('password')))