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Trying formatting with an older yapf version 0.17.0 to see if it pass…
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…es Travis CI
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LRParser committed Jan 2, 2018
1 parent 94958b9 commit 1c59a80
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Showing 3 changed files with 11 additions and 13 deletions.
16 changes: 8 additions & 8 deletions contrib/pubchem_dataset/create_assay_overview.py
Original file line number Diff line number Diff line change
Expand Up @@ -51,8 +51,8 @@ def create_cid_list(self, assays_to_parse):
cid_list = np.append(cid_list, df["PUBCHEM_CID"].as_matrix())
assay_no = assay_no + 1
if assay_no % 100 == 0:
print("Parsed: {0} of: {1}".format(assay_no,
len(assays_to_parse)))
print(
"Parsed: {0} of: {1}".format(assay_no, len(assays_to_parse)))

print("Convert to CID set")
cid_set = np.unique(cid_list)
Expand Down Expand Up @@ -137,16 +137,16 @@ def create_assay_file(self, assays_to_parse, file_name):
assay_names.append(assay_name)
assay_results.append(assay_results_array)
assay_end = time.time()
print("Parsed: {0} in {1} seconds".format(assay_name,
assay_end - assay_start))
print("Parsed: {0} in {1} seconds".format(assay_name, assay_end -
assay_start))

# Now, write out the results csv, going line by line through all molecule results
assay_results_len = len(assay_results)

all_assay_end = time.time()

print("Parsed all assays in: {} hours".format(
(all_assay_end - all_assay_start) / 3600))
print("Parsed all assays in: {} hours".format((
all_assay_end - all_assay_start) / 3600))

smiles_start = time.time()

Expand Down Expand Up @@ -199,8 +199,8 @@ def create_assay_file(self, assays_to_parse, file_name):
os.remove(path_final)
smiles_end = time.time()

print("Smiles joined and gzip in: {} hours".format(
(smiles_end - smiles_start) / 3600))
print("Smiles joined and gzip in: {} hours".format((
smiles_end - smiles_start) / 3600))

print("Finished creating dataset: {} in: {} hours".format(
file_name, (smiles_end - all_assay_start) / 3600))
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5 changes: 2 additions & 3 deletions contrib/pubchem_dataset/create_smiles_mapping.py
Original file line number Diff line number Diff line change
Expand Up @@ -57,9 +57,8 @@ def main():

overall_end = time.time()
secs_elapsed = overall_end - overall_start
print(
"Parsed all smiles in: {0} seconds, or {1} minutes, or {2} hours".format(
secs_elapsed, secs_elapsed / 60, secs_elapsed / 3600))
print("Parsed all smiles in: {0} seconds, or {1} minutes, or {2} hours".
format(secs_elapsed, secs_elapsed / 60, secs_elapsed / 3600))
print("Total length of: {}".format(len(keys)))
with open(os.path.join(data_dir, "/pubchemsmiles_tuple.pickle"), "wb") as f:
pickle.dump((keys, values), f)
Expand Down
3 changes: 1 addition & 2 deletions deepchem/molnet/load_function/pcba_datasets.py
Original file line number Diff line number Diff line change
Expand Up @@ -42,8 +42,7 @@ def load_pcba_dataset(featurizer='ECFP',
data_dir = deepchem.utils.get_data_dir()
if reload:
save_dir = os.path.join(
data_dir,
assay_file_name.split(".")[0] + featurizer + "/" + split)
data_dir, assay_file_name.split(".")[0] + featurizer + "/" + split)

dataset_file = os.path.join(data_dir, assay_file_name)

Expand Down

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