cleanup

import rdkit.Chem as Chem

model = dc.models.ChemCeption(

<<<<<<< HEAD

    img_spec="engd", n_tasks=1, model_dir="./model", mode="regression")

=======

    img_spec="engd",

    n_tasks=1,

    model_dir="./model",

    mode="regression")

>>>>>>> Model restore example

model.restore()

smiles = "CCCCC"

featurizer = dc.feat.SmilesToImage(img_spec="engd", img_size=80, res=0.5)

<<<<<<< HEAD

dataset = dc.data.NumpyDataset(

    featurizer.featurize([Chem.MolFromSmiles(smiles)]))

=======

dataset = dc.data.NumpyDataset(featurizer.featurize([Chem.MolFromSmiles(smiles)]))

>>>>>>> Model restore example

prediction = model.predict(dataset)

print("smiles: %s" % smiles)

print("prediction: %s" % str(prediction))