Commit 5d0f652f authored by miaecle's avatar miaecle
Browse files

qm7 updates

parent c5e8cc45

deepchem/models/tensorgraph/models/symmetry_function_regression.py

+1 −1
Original line number Diff line number Diff line
@@ -116,7 +116,7 @@ class ANIRegression(TensorGraph): 
               n_tasks,

               max_atoms,

               exp_loss=False,

               activation_fn='ani',

               activation_fn='relu',

               layer_structures=[128, 64],

               atom_number_cases=[1, 6, 7, 8, 16],

               **kwargs):

deepchem/molnet/load_function/bace_datasets.py

+5 −1
Original line number Diff line number Diff line
@@ -21,7 +21,11 @@ def load_bace_regression(featurizer='ECFP', 
  logger.info("About to featurize bace dataset.")

  data_dir = deepchem.utils.get_data_dir()

  if reload:

    save_dir = os.path.join(data_dir, "bace_r/" + featurizer + "/" + str(split))

    if move_mean:

      dir_name = "bace_r/" + featurizer + "/" + str(split)

    else:

      dir_name = "bace_r/" + featurizer + "_mean_unmoved/" + str(split)

    save_dir = os.path.join(data_dir, dir_name)



  dataset_file = os.path.join(data_dir, "bace.csv")

deepchem/molnet/load_function/delaney_datasets.py

+5 −2
Original line number Diff line number Diff line
@@ -17,8 +17,11 @@ def load_delaney(featurizer='ECFP', split='index', reload=True, move_mean=True): 
  logger.info("About to featurize Delaney dataset.")

  data_dir = deepchem.utils.get_data_dir()

  if reload:

    save_dir = os.path.join(data_dir,

                            "delaney/" + featurizer + "/" + str(split))

    if move_mean:

      dir_name = "delaney/" + featurizer + "/" + str(split)

    else:

      dir_name = "delaney/" + featurizer + "_mean_unmoved/" + str(split)

    save_dir = os.path.join(data_dir, dir_name)



  dataset_file = os.path.join(data_dir, "delaney-processed.csv")

deepchem/molnet/load_function/lipo_datasets.py

+5 −1
Original line number Diff line number Diff line
@@ -18,7 +18,11 @@ def load_lipo(featurizer='ECFP', split='index', reload=True, move_mean=True): 
  logger.info("About to load Lipophilicity dataset.")

  data_dir = deepchem.utils.get_data_dir()

  if reload:

    save_dir = os.path.join(data_dir, "lipo/" + featurizer + "/" + str(split))

    if move_mean:

      dir_name = "lipo/" + featurizer + "/" + str(split)

    else:

      dir_name = "lipo/" + featurizer + "_mean_unmoved/" + str(split)

    save_dir = os.path.join(data_dir, dir_name)



  dataset_file = os.path.join(data_dir, "Lipophilicity.csv")

  if not os.path.exists(dataset_file):

deepchem/molnet/load_function/qm7_datasets.py

+5 −1
Original line number Diff line number Diff line
@@ -16,7 +16,11 @@ def load_qm7_from_mat(featurizer='CoulombMatrix', 
                      move_mean=True):

  data_dir = deepchem.utils.get_data_dir()

  if reload:

    save_dir = os.path.join(data_dir, "qm7/" + featurizer + "/" + str(split))

    if move_mean:

      dir_name = "qm7/" + featurizer + "/" + str(split)

    else:

      dir_name = "qm7/" + featurizer + "_mean_unmoved/" + str(split)

    save_dir = os.path.join(data_dir, dir_name)



  qm7_tasks = ["u0_atom"]

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