app.py

import gradio as gr
from huggingface_hub import HfApi, get_collection, list_collections, list_models
#from utils import MolecularPropertyPredictionModel, dataset_task_types, dataset_descriptions, dataset_property_names, dataset_property_names_to_dataset
from utils import MolecularGenerationModel
import pandas as pd
import os
import spaces

#candidate_models = get_models()
#task_names = {
#    'mit_synthesis': 'Reaction Synthesis',
#    'full_retro': 'Reaction Retro Synthesis'
#}
#task_names_to_tasks = {v: k for k, v in task_names.items()}
#tasks = list(candidate_models.keys())
#task_descriptions = {
#    'mit_synthesis': 'Predict the reaction products given the reactants and reagents. \n' + \
#                     '1. This model is trained on the USPTO MIT dataset. \n' + \
#                     '2. The reactants and reagents are mixed in the input SMILES string. \n' + \
#                     '3. Different compounds are separated by ".". \n' + \
#                     '4. Input SMILES string example: C1CCOC1.N#Cc1ccsc1N.O=[N+]([O-])c1cc(F)c(F)cc1F.[H-].[Na+]',
#    'full_retro': 'Predict the reaction precursors given the reaction products. \n' + \
#                    '1. This model is trained on the USPTO Full dataset. \n' + \
#                    '2. In this dataset, we consider only a single product in the input SMILES string. \n' + \
#                    '3. Input SMILES string example: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C'
#}

#property_names = list(candidate_models.keys())
model = MolecularGenerationModel()

@spaces.GPU(duration=120)
def predict_single_label(logp, tpas, sas, qed, logp_choose, tpsa_choose, sas_choose, qed_choose):
    input_dict = dict()
    if logp_choose:
        input_dict['logP'] = logp
    if tpsa_choose:
        input_dict['TPSA'] = tpas
    if sas_choose:
        input_dict['SAS'] = sas
    if qed_choose:
        input_dict['QED'] = qed
    
    if len(input_dict) == 0:
        return "NA", "No input is selected"

    print(input_dict)

    try:

        running_status = None
        prediction = None

        prediction = model.predict_single_smiles(input_dict)
    
        #prediction = model.predict(smiles, property_name, adapter_id)
        #prediction = model.predict_single_smiles(smiles, task)
        if prediction is None:
            return "NA", "Invalid SMILES string"
    
    except Exception as e:
        # no matter what the error is, we should return
        print(e)
        return "NA", "Generation failed"

    #prediction = "\n".join([f"{idx+1}. {item}" for idx, item in enumerate(prediction)])
    return prediction, "Generation is done"

"""
def get_description(task_name):
    task = task_names_to_tasks[task_name]
    return task_descriptions[task]

#@spaces.GPU(duration=10)
"""

"""
@spaces.GPU(duration=30)
def predict_file(file, property_name):
    property_id = dataset_property_names_to_dataset[property_name]
    try:
        adapter_id = candidate_models[property_id]
        info = model.swith_adapter(property_id, adapter_id)

        running_status = None
        if info == "keep":
            running_status = "Adapter is the same as the current one"
            #print("Adapter is the same as the current one")
        elif info == "switched":
            running_status = "Adapter is switched successfully"
            #print("Adapter is switched successfully")
        elif info == "error":
            running_status = "Adapter is not found"
            #print("Adapter is not found")
            return None, None, file, running_status
        else:
            running_status = "Unknown error"
            return None, None, file, running_status
    
        df = pd.read_csv(file)
        # we have already checked the file contains the "smiles" column
        df = model.predict_file(df, dataset_task_types[property_id])
        # we should save this file to the disk to be downloaded
        # rename the file to have "_prediction" suffix
        prediction_file = file.replace(".csv", "_prediction.csv") if file.endswith(".csv") else file.replace(".smi", "_prediction.csv")
        print(file, prediction_file)
        # save the file to the disk
        df.to_csv(prediction_file, index=False)
    except Exception as e:
        # no matter what the error is, we should return
        print(e)
        return gr.update(visible=True), gr.update(visible=False), gr.update(visible=False), file, "Prediction failed"
    
    return gr.update(visible=False), gr.DownloadButton(label="Download", value=prediction_file, visible=True), gr.update(visible=False), prediction_file, "Prediction is done"

def validate_file(file):
    try:
        if file.endswith(".csv"):
            df = pd.read_csv(file)
            if "smiles" not in df.columns:
                # we should clear the file input
                return "Invalid file content. The csv file must contain column named 'smiles'", \
                         None, gr.update(visible=False), gr.update(visible=False)
            
            # check the length of the smiles
            length = len(df["smiles"])

        elif file.endswith(".smi"):
            return "Invalid file extension", \
                    None, gr.update(visible=False), gr.update(visible=False)

        else:
            return "Invalid file extension", \
                    None, gr.update(visible=False), gr.update(visible=False)
    except Exception as e:
        return "Invalid file content.", \
                None, gr.update(visible=False), gr.update(visible=False)
    
    if length > 100: 
        return "The space does not support the file containing more than 100 SMILES", \
                None, gr.update(visible=False), gr.update(visible=False)

    return "Valid file", file, gr.update(visible=True), gr.update(visible=False)
"""
    

def raise_error(status):
    if status != "Valid file":
        raise gr.Error(status)
    return None


"""
def clear_file(download_button):
    # we might need to delete the prediction file and uploaded file
    prediction_path = download_button
    print(prediction_path)
    if prediction_path and os.path.exists(prediction_path):
        os.remove(prediction_path)
        original_data_file_0 = prediction_path.replace("_prediction.csv", ".csv")
        original_data_file_1 = prediction_path.replace("_prediction.csv", ".smi")
        if os.path.exists(original_data_file_0):
            os.remove(original_data_file_0)
        if os.path.exists(original_data_file_1):
            os.remove(original_data_file_1)
    #if os.path.exists(file):
    #    os.remove(file)
    #prediction_file = file.replace(".csv", "_prediction.csv") if file.endswith(".csv") else file.replace(".smi", "_prediction.csv")
    #if os.path.exists(prediction_file):
    #    os.remove(prediction_file)
    

    return gr.update(visible=False), gr.update(visible=False), None
"""

def toggle_slider(checked):
    return gr.update(interactive=checked)

def toggle_sliders_based_on_checkboxes(checked_values):
    """Enable or disable sliders based on the corresponding checkbox values."""
    return [gr.update(interactive=checked_values[i]) for i in range(4)]

def build_inference():

    with gr.Blocks() as demo:
        # first row - Dropdown input
        #with gr.Row():
        #gr.Markdown(f"<span style='color: red;'>If you run out of your GPU quota, you can use the </span> <a href='https://huggingface.co/spaces/ChemFM/molecular_property_prediction'>CPU-powered space</a> but with much lower performance.")
        #dropdown = gr.Dropdown([task_names[key] for key in tasks], label="Task", value=task_names[tasks[0]])
        description = f"This space allows you to generate ten possible molecules based on given conditions. \n" \
                      f"1. You can enable or disable specific properties using checkboxes and adjust their values with sliders. \n" \
                      f"2. The generated SMILES strings and their corresponding predicted properties will be displayed in the generations section. \n" \
                      f"3. The properties include logP, TPSA, SAS, and QED. \n" \
                      f"4. Model trained on the GuacaMol dataset for molecular design. "

        description_box = gr.Textbox(label="Task description", lines=5,
                                     interactive=False,
                                     value= description)
        # third row - Textbox input and prediction label
        with gr.Row(equal_height=True):
            with gr.Column():
                checkbox_1 = gr.Checkbox(label="logP", value=True)   
                slider_1 = gr.Slider(1, 7, value=4, label="logP", info="Choose between 1 and 7")
                checkbox_1.change(toggle_slider, checkbox_1, slider_1)
            with gr.Column():
                checkbox_2 = gr.Checkbox(label="TPSA", value=True)
                slider_2 = gr.Slider(20, 140, value=80, label="TPSA", info="Choose between 20 and 140")
                checkbox_2.change(toggle_slider, checkbox_2, slider_2)
            with gr.Column():
                checkbox_3 = gr.Checkbox(label="SAS", value=True)
                slider_3 = gr.Slider(1, 5, value=3, label="SAS", info="Choose between 1 and 5")
                checkbox_3.change(toggle_slider, checkbox_3, slider_3)
            with gr.Column():
                checkbox_4 = gr.Checkbox(label="QED", value=True)
                slider_4 = gr.Slider(0.1, 0.9, value=0.5, label="QED", info="Choose between 0.1 and 0.9")
                checkbox_4.change(toggle_slider, checkbox_4, slider_4)

        predict_single_smiles_button = gr.Button("Generate", size='sm')
        #prediction = gr.Label("Prediction will appear here")
        #prediction = gr.Textbox(label="Predictions", type="text", placeholder=None, lines=10, interactive=False)
        prediction = gr.Dataframe(label="Generations", type="pandas", interactive=False)

        running_terminal_label = gr.Textbox(label="Running status", type="text", placeholder=None, lines=10, interactive=False)
        

        # dropdown change event
        # predict single button click event
        predict_single_label.zerogpu=True
        predict_single_smiles_button.click(lambda:(gr.update(interactive=False), 
                                                   gr.update(interactive=False),
                                                   gr.update(interactive=False),
                                                   gr.update(interactive=False),
                                                   gr.update(interactive=False),
                                                   gr.update(interactive=False),
                                                   gr.update(interactive=False),
                                                   gr.update(interactive=False),
                                                   gr.update(interactive=False),
                                                   gr.update(interactive=False),
                                                   ) , outputs=[slider_1, slider_2, slider_3, slider_4, 
                                                                checkbox_1, checkbox_2, checkbox_3, checkbox_4,
                                                                predict_single_smiles_button, running_terminal_label])\
                                                   .then(predict_single_label, inputs=[slider_1, slider_2, slider_3, slider_4, 
                                                                                        checkbox_1, checkbox_2, checkbox_3, checkbox_4
                                                                                       ], outputs=[prediction, running_terminal_label])\
                                                   .then(lambda a, b, c, d: toggle_sliders_based_on_checkboxes([a, b, c, d]) + 
                                                                            [gr.update(interactive=True)] * 6,
                                                         inputs=[checkbox_1, checkbox_2, checkbox_3, checkbox_4],
                                                         outputs=[slider_1, slider_2, slider_3, slider_4,
                                                                  checkbox_1, checkbox_2, checkbox_3, checkbox_4,
                                                                  predict_single_smiles_button, running_terminal_label])
        
    return demo


demo = build_inference() 

if __name__ == '__main__':
    demo.launch()