Commit 1c59a802 authored by Joseph Heenan's avatar Joseph Heenan
Browse files

Trying formatting with an older yapf version 0.17.0 to see if it passes Travis CI

parent 94958b97
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+8 −8
Original line number Diff line number Diff line
@@ -51,8 +51,8 @@ class PCBADatsetBuilder:
            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)
@@ -137,16 +137,16 @@ class PCBADatsetBuilder:
      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()

@@ -199,8 +199,8 @@ class PCBADatsetBuilder:
    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))
+2 −3
Original line number Diff line number Diff line
@@ -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)
+1 −2
Original line number Diff line number Diff line
@@ -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)