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abstractrawdataset updated #202

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merged 1 commit into from
Nov 9, 2023
Merged

abstractrawdataset updated #202

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19 changes: 7 additions & 12 deletions hydragnn/utils/abstractrawdataset.py
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Original file line number Diff line number Diff line change
Expand Up @@ -62,6 +62,11 @@ def __init__(self, config, dist=False, sampling=None):
"""

# self.serial_data_name_list = []
self.normalize_features = (
config["Dataset"]["normalize_features"]
if config["Dataset"]["normalize_features"] is not None
else False
)
self.node_feature_name = (
config["Dataset"]["node_features"]["name"]
if config["Dataset"]["node_features"]["name"] is not None
Expand Down Expand Up @@ -205,7 +210,8 @@ def __load_raw_data(self):
# scaled features by number of nodes
self.__scale_features_by_num_nodes()

self.__normalize_dataset()
if self.normalize_features:
self.__normalize_dataset()

def __normalize_dataset(self):

Expand Down Expand Up @@ -393,17 +399,6 @@ def __build_edge(self):
self.edge_feature_transform(data) for data in self.dataset
]

for data in self.dataset:
update_predicted_values(
self.variables_type,
self.output_index,
self.graph_feature_dim,
self.node_feature_dim,
data,
)

update_atom_features(self.input_node_features, data)

if "subsample_percentage" in self.variables.keys():
self.subsample_percentage = self.variables["subsample_percentage"]
sampled = stratified_sampling(
Expand Down
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