Commit 0f481642 authored by Joseph Heenan's avatar Joseph Heenan
Browse files

Use reference to deepchem data dir for smiles index generation

parent 5938fe1e
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+1 −2
Original line number Diff line number Diff line
@@ -14,7 +14,6 @@ def main():
  sdf_dir = os.path.join(data_dir, "SDF")

  compound_read_count = 0
  #max_smiles_len = 50
  keys = list()
  values = list()
  overall_start = time.time()
@@ -62,7 +61,7 @@ def main():
      "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("/media/data/pubchem/pubchemsmiles_tuple.pickle", "wb") as f:
  with open(os.path.join(data_dir, "/pubchemsmiles_tuple.pickle"), "wb") as f:
    pickle.dump((keys, values), f)
  print("Done")
  overall_end = time.time()