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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')))
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