♻️ update install scripts

logger.setLevel(INFO)

default_channels = [

    "-c",

    "rdkit",

    "-c",

    "conda-forge",

    "omnia",

]

default_packages = [

    "rdkit",

    "openmm",

    "pdbfixer",

]

    url_base="https://repo.continuum.io/miniconda/",

    conda_path=os.path.expanduser(os.path.join("~", "miniconda")),

    add_python_path=True,

    version=None,

    # default channels are "conda-forge" and "rdkit"

    # default channels are "conda-forge" and "omnia"

    additional_channels=[],

    # default packages are "rdkit" and "deepchem"

    # default packages are "rdkit", "openmm" and "pdbfixer"

    additional_packages=[],

    # whether to clean install or not

    force=False):

  """install deepchem on Google Colab

):

  """Install conda packages on Google Colab

    For GPU/CPU notebook

    (if you don't set the version, this script will install the latest package)

    ```

    import deepchem_installer

    deepchem_installer.install(version='2.4.0')

    import conda_installer

    conda_installer.install()

    ```

    If you want to add soft dependent packages, you can use additional_conda_channels and 

    If you want to add other packages, you can use additional_conda_channels and 

    additional_conda_package arguments. Please see the example.

    ```

    import deepchem_installer

    deepchem_installer.install(

      version='2.4.0',

    import conda_installer

    conda_installer.install(

      additional_conda_channels=[]

      additional_conda_packages=["mdtraj", "networkx"]

    )

    // add channel

    import deepchem_installer

    deepchem_installer.install(

      version='2.4.0',

      additional_conda_channels=["-c", "omnia"]

      additional_conda_packages=["openmm"]

    import conda_installer

    conda_installer.install(

      additional_conda_channels=["dglteam"]

      additional_conda_packages=["dgl-cuda10.1"]

    )

    ```

  """

    logger.info("add {} to PYTHONPATH".format(python_path))

    sys.path.append(python_path)

  if os.path.isdir(os.path.join(python_path, "deepchem")):

    logger.info("deepchem is already installed")

    if not force:

      return

  is_installed = []

  packages = list(set(default_packages + additional_packages))

  for package in packages:

    package = "simtk" if package == "openmm" else package

    is_installed.append(os.path.isdir(os.path.join(python_path, package)))

    logger.info("force re-install")

  if all(is_installed):

    logger.info("all packages is already installed")

    return

  url = url_base + file_name

  python_version = "{0}.{1}.{2}".format(*sys.version_info)

  subprocess.check_call(["bash", file_name, "-b", "-p", conda_path])

  logger.info('done')

  logger.info("installing deepchem")

  deepchem = "deepchem" if version is None else "deepchem=={}".format(version)

  logger.info("installing rdkit, openmm, pdbfixer")

  channels = list(set(default_channels + additional_channels))

  for channel in channels:

    subprocess.check_call([

        os.path.join(conda_path, "bin", "conda"), "config", "--append",

        "channels", channel

    ])

    logger.info("added {} to channels".format(channel))

  subprocess.check_call([

      os.path.join(conda_path, "bin", "conda"),

      "install",

      "--yes",

      *default_channels,

      *additional_channels,

      "python=={}".format(python_version),

      *default_packages,

      *additional_packages,

      deepchem,

      *packages,

  ])

  logger.info("done")

  import deepchem

  logger.info("deepchem-{} installation finished!".format(deepchem.__version__))

  logger.info("conda packages installation finished!")

if __name__ == "__main__":