Delete app.py

app.py

@@ -1,125 +0,0 @@
-import gradio as gr
-import pickle
-from mhnreact.inspect import list_models, load_clf
-from rdkit.Chem import rdChemReactions as Reaction
-from rdkit.Chem.Draw import rdMolDraw2D
-from PIL import Image, ImageDraw, ImageFont
-from ssretro_template import ssretro, ssretro_custom
-
-def custom_template_file(template: str):
-    temp = [x.strip() for x in template.split(',')]
-    template_dict = {}
-    for i in range(len(temp)):
-        template_dict[i] = temp[i]
-    with open('saved_dictionary.pkl', 'wb') as f:
-        pickle.dump(template_dict, f)
-    return template_dict
-
-
-def get_output(p):
-    rxn = Reaction.ReactionFromSmarts(p, useSmiles=False)
-    d = rdMolDraw2D.MolDraw2DCairo(800, 200)
-    d.DrawReaction(rxn, highlightByReactant=False)
-    d.FinishDrawing()
-    text = d.GetDrawingText()
-
-    return text
-
-
-def ssretro_prediction(molecule, custom_template=False):
-    model_fn = list_models()[0]
-    retro_clf = load_clf(model_fn)
-    predict, txt = [], []
-
-    if custom_template:
-        outputs = ssretro_custom(molecule, retro_clf)
-    else:
-        outputs = ssretro(molecule, retro_clf)
-
-    for pred in outputs:
-        txt.append(
-            f'predicted top-{pred["template_rank"] - 1}, template index: {pred["template_idx"]}, prob: {pred["prob"]: 2.1f}%;')
-        predict.append(get_output(pred["reaction"]))
-
-    return predict, txt
-
-
-def mhn_react_backend(mol, use_custom: bool):
-    output_dir = "outputs"
-    formatter = "03d"
-    images = []
-
-    predictions, comments = ssretro_prediction(mol, use_custom)
-
-    for i in range(len(predictions)):
-        output_im = f"{str(output_dir)}/{format(i, formatter)}.png"
-
-        with open(output_im, "wb") as fh:
-            fh.write(predictions[i])
-        fh.close()
-        font = ImageFont.truetype(r'tools/arial.ttf', 20)
-        img = Image.open(output_im)
-        right = 10
-        left = 10
-        top = 50
-        bottom = 1
-
-        width, height = img.size
-
-        new_width = width + right + left
-        new_height = height + top + bottom
-
-        result = Image.new(img.mode, (new_width, new_height), (255, 255, 255))
-        result.paste(img, (left, top))
-
-        I1 = ImageDraw.Draw(result)
-        I1.text((20, 20), comments[i], font=font, fill=(0, 0, 0))
-        images.append(result)
-        result.save(output_im)
-
-    return images
-
-
-with gr.Blocks() as demo:
-    gr.Markdown(
-        """
-        [![Github](https://img.shields.io/badge/github-%20mhn--react-blue)](https://img.shields.io/badge/github-%20mhn--react-blue)
-        [![arXiv](https://img.shields.io/badge/acs.jcim-1c01065-yellow.svg)](https://doi.org/10.1021/acs.jcim.1c01065) 
-        [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/ml-jku/mhn-react/blob/main/notebooks/colab_MHNreact_demo.ipynb)
-        ### MHN-react   
-        Adapting modern Hopfield networks (Ramsauer et al., 2021) (MHN) to associate different data modalities,
-        molecules and reaction templates, to improve predictive performance for rare templates and single-step retrosynthesis.
-        """
-    )
-
-    with gr.Accordion("Information"):
-        gr.Markdown("use one of example molecules <br> CC(=O)NCCC1=CNc2c1cc(OC)cc2, <br> CN1CCC[C@H]1c2cccnc2, <br> OCCc1c(C)[n+](cs1)Cc2cnc(C)nc2N" 
-                    "In case the output is empty, no applicable templates were found"
-                    )
-
-    with gr.Tab("Generate Templates"):
-        with gr.Row():
-            with gr.Column(scale = 1):
-                inp = gr.Textbox(placeholder="Input molecule in SMILES format", label="input molecule")
-                radio = gr.Radio([False, True], label="use custom templates")
-
-                btn = gr.Button(value="Generate")
-
-            with gr.Column(scale=2):
-                out = gr.Gallery(label="retro-synthesis")
-
-        btn.click(mhn_react_backend, [inp, radio], out)
-
-    with gr.Tab("Create custom templates"):
-        gr.Markdown(
-            """
-            Input the templates separated by comma. <br> Please do not upload templates one-by-one
-            """
-        )
-        with gr.Column():
-            inp_t = gr.Textbox(placeholder="custom template", label="add custom template(s)")
-            btn = gr.Button(value="upload")
-            out_t = gr.Textbox(label = "added templates")
-            btn.click(custom_template_file, inp_t, out_t)
-
-demo.launch()