Spaces:
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Sleeping
Enzo Reis de Oliveira
commited on
Commit
·
f3e37c7
1
Parent(s):
5465560
Correcting title
Browse files
app.py
CHANGED
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@@ -51,16 +51,16 @@ def process_inputs(smiles: str, file_obj):
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df_out.to_csv("embeddings.csv", index=False)
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return json.dumps(vec), gr.update(value="embeddings.csv", visible=True)
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except Exception as e:
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return f"Error
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# 4) Build the Gradio Blocks interface
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with gr.Blocks() as demo:
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gr.Markdown(
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"""
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# SMI-TED
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**Single mode:** paste a SMILES string in the left box.
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**Batch mode:** upload a CSV file where each row has a SMILES in the first column.
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In both cases, an `embeddings.csv` file will be
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"""
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)
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@@ -68,7 +68,7 @@ with gr.Blocks() as demo:
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smiles_in = gr.Textbox(label="SMILES (single mode)", placeholder="e.g. CCO")
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file_in = gr.File(label="SMILES CSV (batch mode)", file_types=[".csv"])
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generate_btn = gr.Button("
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with gr.Row():
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output_msg = gr.Textbox(label="Message / Embedding (JSON)", interactive=False, lines=2)
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df_out.to_csv("embeddings.csv", index=False)
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return json.dumps(vec), gr.update(value="embeddings.csv", visible=True)
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except Exception as e:
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return f"Error extracting embedding: {e}", gr.update(visible=False)
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# 4) Build the Gradio Blocks interface
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with gr.Blocks() as demo:
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gr.Markdown(
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"""
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# SMI-TED-Embeddings-Extraction
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**Single mode:** paste a SMILES string in the left box.
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**Batch mode:** upload a CSV file where each row has a SMILES in the first column.
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In both cases, an `embeddings.csv` file will be extracted for download, with the first column as SMILES and the embedding values in the following columns.
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"""
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)
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smiles_in = gr.Textbox(label="SMILES (single mode)", placeholder="e.g. CCO")
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file_in = gr.File(label="SMILES CSV (batch mode)", file_types=[".csv"])
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generate_btn = gr.Button("Extract Embeddings")
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with gr.Row():
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output_msg = gr.Textbox(label="Message / Embedding (JSON)", interactive=False, lines=2)
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