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    import deepchem

Pip and Docker Installation

Pip Installation

---------------------------

We are working on improving our pip and docker installation

We are working on improving our pip installation

capabilities. We'll update our docs once we have more information on

how to do this well.

Docker Installation

------------------

If you want to install using a docker, you can pull two kinds of images from `DokerHub`_.

- **deepchemio/deepchem:x.x.x**

  - Image built by using a conda package manager (x.x.x is a version of deepchem)

  - This image is built when we push x.x.x. tag

  - Dockerfile is put in `docker/conda-forge`_ directory

- **deepchemio/deepchem:latest**

  - Image built by the master branch of deepchem source codes

  - This image is built every time we commit to the master branch

  - Dockerfile is put in `docker/master`_ directory

First, you pull the image you want to use.

.. code-block:: bash

    docker pull deepchemio/deepchem:2.3.0

Then, you create a container based on the image.

.. code-block:: bash

    docker run -it deepchemio/deepchem:2.3.0

If you want GPU support:

.. code-block:: bash

    # If nvidia-docker is installed

    nvidia-docker run -it deepchemio/deepchem:2.3.0

    docker run --runtime nvidia -it deepchemio/deepchem:2.3.0

    # If nvidia-container-toolkit is installed

    docker run --gpus all -it deepchemio/deepchem:2.3.0

You are now in a docker container whose python has deepchem installed.

.. code-block:: bash

    # you can start playing with it in the command line

    (deepchem) root@xxxxxxxxxxx:~/mydir# python

    Python 3.6.10 |Anaconda, Inc.| (default, May  8 2020, 02:54:21)

    [GCC 7.3.0] on linux

    Type "help", "copyright", "credits" or "license" for more information.

    >>> import deepchem as dc

    # you can run our tox21 benchmark

    (deepchem) root@xxxxxxxxxxx:~/mydir# cd /deepchem/examples

    (deepchem) root@xxxxxxxxxxx:/deepchem/examples# python benchmark.py -d tox21

Installing from Source

----------------------

.. _`DeepChem Tutorials`: https://github.com/deepchem/deepchem/tree/master/examples/tutorials

.. _`forum post`: https://forum.deepchem.io/t/getting-deepchem-running-in-colab/81

.. _`install from source`: https://github.com/deepchem/deepchem/blob/master/README.md#linux-64-bit-installation-from-source

.. _`DokerHub`: https://hub.docker.com/repository/docker/deepchemio/deepchem

.. _`docker/conda-forge`: https://github.com/deepchem/deepchem/tree/master/docker/conda-forge

.. _`docker/master`: https://github.com/deepchem/deepchem/tree/master/docker/master

.. _`install from source`: https://github.com/deepchem/deepchem/blob/master/README.md#install-from-source