fd3f643d7ccc44e3ec7e6e6b074ee2efe7f077db,deepchem/dock/pose_generation.py,VinaPoseGenerator,__init__,#VinaPoseGenerator#Any#Any#,91

Before Change

      mv_cmd = "mv %s %s" % (dirname, data_dir)
      check_output(mv_cmd.split())
      logger.info("Cleanup: removing downloaded vina tar.gz")
      rm_cmd = "rm %s" % filename
      call(rm_cmd.split())
    self.vina_cmd = os.path.join(self.vina_dir, "bin/vina")

  def generate_poses(self,
                     molecular_complex,

After Change

    self.pocket_finder = pocket_finder
    if not os.path.exists(self.vina_dir):
      logger.info("Vina not available. Downloading")
      download_url(url, data_dir)
      downloaded_file = os.path.join(data_dir, filename)
      logger.info("Downloaded Vina. Extracting")
      with tarfile.open(downloaded_file) as tar:
        tar.extractall(data_dir)

Instances