from unittest import TestCase

from nose.tools import assert_equals
from rdkit import Chem

import deepchem as dc
from deepchem.data import DiskDataset
from deepchem.feat.one_hot import zinc_charset
from deepchem.models.autoencoder_models.autoencoder import TensorflowMoleculeEncoder, TensorflowMoleculeDecoder


class TestTensorflowEncoders(TestCase):

  def test_fit(self):
    tf_enc = TensorflowMoleculeEncoder.zinc_encoder()

    smiles = [
        "Cn1cnc2c1c(=O)n(C)c(=O)n2C", "O=C(O)[C@@H]1/C(=C/CO)O[C@@H]2CC(=O)N21",
        "Cn1c2nncnc2c(=O)n(C)c1=O", "Cn1cnc2c1c(=O)[nH]c(=O)n2C",
        "NC(=O)c1ncc[nH]c1=O", "O=C1OCc2c1[nH]c(=O)[nH]c2=O",
        "Cn1c(N)c(N)c(=O)n(C)c1=O", "CNc1nc2c([nH]1)c(=O)[nH]c(=O)n2C",
        "CC(=O)N1CN(C(C)=O)[C@@H](O)[C@@H]1O",
        "CC(=O)N1CN(C(C)=O)[C@H](O)[C@H]1O", "Cc1[nH]c(=O)[nH]c(=O)c1CO",
        "O=C1NCCCc2c1no[n+]2[O-]", "Cc1nc(C(N)=O)c(N)n1CCO",
        "O=c1[nH]cc(N2CCOCC2)c(=O)[nH]1"
    ]

    featurizer = dc.feat.one_hot.OneHotFeaturizer(zinc_charset, 120)
    mols = [Chem.MolFromSmiles(x) for x in smiles]
    features = featurizer.featurize(mols)

    dataset = DiskDataset.from_numpy(features, features)
    prediction = tf_enc.predict_on_batch(dataset.X)
    tf_de = TensorflowMoleculeDecoder.zinc_decoder()
    one_hot_decoded = tf_de.predict_on_batch(prediction)
    decoded_smiles = featurizer.untransform(one_hot_decoded)
    assert_equals(len(decoded_smiles), len(smiles))
