Delete app.py

app.py

@@ -1,61 +0,0 @@
-import gradio as gr
-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
-from ssretro_template import ssretro
-
-
-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):
-
-    model_fn = list_models()[0]
-    retro_clf = load_clf(model_fn)
-
-    outputs = ssretro(molecule, retro_clf)
-    predict, txt = [], []
-    for pred in outputs:
-        txt.append(f'predicted top-{pred["template_rank"]-1}, prob: {pred["prob"]:2.1f}%; {pred["reaction"]}')
-        predict.append(get_output(pred["reaction"]))
-
-    return predict, txt
-
-
-def mhn_react_backend(mol):
-
-    output_dir = "outputs"
-    formatter = "03d"
-    images = []
-
-    predictions, comments = ssretro_prediction(mol)
-
-    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()
-
-        img = Image.open(output_im)
-        I1 = ImageDraw.Draw(img)
-
-        I1.text((20, 10), comments[i], fill=(30, 0, 44))
-
-        images.append(img)
-        img.save(output_im)
-
-    return images
-
-
-demo = gr.Interface(fn=mhn_react_backend, inputs="text", outputs="gallery")
-demo.launch()
-
-