From e8d4765b7441c2324a7a318c299af23098f178aa Mon Sep 17 00:00:00 2001 From: Bharath Ramsundar Date: Thu, 9 Jul 2020 22:53:25 -0700 Subject: [PATCH] Change --- deepchem/feat/graph_features.py | 7 ++++--- deepchem/models/graph_models.py | 4 ---- 2 files changed, 4 insertions(+), 7 deletions(-) diff --git a/deepchem/feat/graph_features.py b/deepchem/feat/graph_features.py index 6469645d08..cde036f237 100644 --- a/deepchem/feat/graph_features.py +++ b/deepchem/feat/graph_features.py @@ -114,7 +114,7 @@ def safe_index(l, e): return len(l) -class GraphConvConstants(enum.Enum): +class GraphConvConstants(object): """Allowed Atom Types.""" possible_atom_list = [ 'C', 'N', 'O', 'S', 'F', 'P', 'Cl', 'Mg', 'Na', 'Br', 'Fe', 'Ca', 'Cu', @@ -690,9 +690,10 @@ def __init__(self, graph_distance=True, explicit_H=False, # If uses use_chirality self.use_chirality = use_chirality if self.use_chirality: - self.bt_len = GraphConvConstants.bond_fdim_base + len(possible_bond_stereo) + self.bt_len = int( + GraphConvConstants.bond_fdim_base) + len(possible_bond_stereo) else: - self.bt_len = GraphConvConstants.bond_fdim_base + self.bt_len = int(GraphConvConstants.bond_fdim_base) def _featurize(self, mol): """Encodes mol as a WeaveMol object.""" diff --git a/deepchem/models/graph_models.py b/deepchem/models/graph_models.py index dc13f7ed86..f4f71fae72 100644 --- a/deepchem/models/graph_models.py +++ b/deepchem/models/graph_models.py @@ -430,10 +430,6 @@ def __init__(self, if dropout is None or dropout == 0.0: raise ValueError('Dropout must be included to predict uncertainty') - ############################################ - print("self.dropout") - print(self.dropout) - ############################################ # Build the model. atom_features = Input(shape=(self.n_atom_feat,))