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Installation
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Quick Install

Note: This will install OpenAD in your global space. If you wish to use a virtual environment, please see more detailed instructions below.

pip install openad
openad

Get started with Jupyter:

init_magic
init_examples
jupyter lab ~/openad_notebooks/Table_of_Contents.ipynb

If you get an error when running init_magic, you may first need to setup the default iPython profile for magic commands.

ipython profile create

Before You Start

  • OpenAD is available for Linux and MacOS
  • We support Windows 11 via WSL 2 (ubuntu 22.04) - see Installing on Windows
  • When not installing into a virtual environment on MacOS, you may need to use python3 and pip3 instead of python and pip respectively

Table of Contents

OpenAD Beta

Installation

  • Getting Started - CLI
  • Getting Started - Jupyter
  • #setting-up-jupyter
  • Launching OpenAD in Jupyter
    • Interacting with the Toolkits
  • Registration
  • Adding a Toolkit
  • Sample Commands
  • Running Bash Commands (CLI)
    • AI AssistantL For Developer
  • Installation for Development
  • Testing a branch
    • Installing on Windows
  • Before you start
  • Installing WSL
    • Linux Notes

    Installation

    Note: Contributors should skip to Installation for Development
    Note: Linux users may want to check the Linux Notes
    Note: If you prefer using poetry and you know what you're doing, you can skip the instructions below and run poetry add openad instead.

    1. Step 0: Before you start
      Ensure you're running Python 3.10 or 3.11. There's multiple ways of updating Python, we'll use pyenv.

      Note: Due to an issue with one of our dependencies, Python 3.12 is not yet supported.

      git clone https://github.com/pyenv/pyenv.git ~/.pyenv
pyenv install 3.10

    2. Step 1: Set up your virtual environment (optional)

      python -m venv ~/ad-venv
source ~/ad-venv/bin/activate

      Note: To exit the virtual environment, you can run deactivate

    3. Step 2: Installation

      pip install openad

      if you are going to use the model services you will need to have an AWS CLI enabled on your machine and follow the below steps to install and check skypilot is enabled on your machine:

      A. Install Sky  with `pip install "skypilot-nightly[aws]"`

B. setup your aws command line

C. run `sky check`

      Services will take about 10 minutes to deploy it can be monitored through the controllers logs. e.g. sky serve logs sky-service-0af4 --controller


    Getting Started - CLI

    • Enter the virtual environment

      Note: If you just installed OpenAD, you probably already activated the virtual environment.

      source ~/ad-venv/bin/activate

    • Enter the command shell

      openad

    • Exit the command shell
      Hit ctrl+c or run:

      exit

    • Run a single command from outside the command shell

      openad <command>

    • Exit the virtual environment

      deactivate

    Getting Started - Jupyter

    Setting up Jupyter

    The following commands only need to be run once after installation:

    1. Activate your virtual environment

      Note: If you just installed OpenAD, you probably already activated the virtual environment.

      source ~/ad-venv/bin/activate

    2. Create an iPython kernel
      This ports your virtual environment to Jupyter.

      python -m ipykernel install --user --name=ad-venv

      Note: To list your installed iPython kernels, you can run jupyter kernelspec list, and to remove the kernel you can run jupyter kernelspec uninstall ad-venv

    3. Install the magic commands
      This enables OpenAD commands to be run within a Jupyter Notebook.

      init_magic
      Alternative: Manually add magic commands

      If you don't want to activate magic commands in all Notebooks, you can instead activate them for individual Notebooks.

      • Run init_examples
      • Copy the file ~/openad_notebooks/openad.ipynb to the same directory as the Notebook you wish to activate.
      • In your Notebook, run this inside a code cell: !run openad.ipynb

    4. Install example Notebooks
      This installs our example Notebooks at ~/openad_notebooks.

      init_examples

    Launching OpenAD in Jupyter

    1. Open any Notebook
      The following command will open up the example Notebook:

      jupyter lab ~/openad_notebooks/Table_of_Contents.ipynb

    2. Select the kernel
      Make sure to select the "ad-venv" iPython kernel. You can do this under Kernel > Change Kernel, or in the latest versions of Jupyter by clicking the kernel name in the top right hand corner. If you don't see your iPython kernel, make sure you followed the Jupyter Setup instructions listed above.

    Jupyter Notebook Jupyter Lab

    1. Magic Commands
      Magic commands let you run terminal commands from within Jupyter. They are invoked by the %openad prefix. All OpenAD CLI commands can be accessed like this. For example:

      %openad list files

    Interacting with the Toolkits

    OpenAD integrates with DS4SD, RXN, and has placeholder support for ST4SD.

    ⚠ Reminder: when running commands from Jupyter, prepend them with %openad

    Registration

    Before you can interact with the toolkits, you'll need to register with each individual toolkit.

    Register with DS4SD (Deep Search)

    1. First, you'll need to generate an API key on the Deep Search website.

      • Visit the Deep Search website and create an account:
        deepsearch-experience.res.ibm.com

      • Once logged in, click the Toolkit/API icon in the top right hand corner, then open the HTTP section

      • Click the "Generate new API key" button

    2. Once inside the OpenAD client, you'll be prompted to authenticate when activating the Deep Search (DS4SD) toolkit. When running set context ds4sd :

    3. You should get a message saying you successfully logged in.

      Note: Your DS4SD auth config file is saved as ~/.openad/deepsearch_api.cred. If you ever want to reset your DS4SD login information you can run set context ds4sd reset, or you can delete this file.

    Register with RXN

    1. First, you'll need to generate an API key on the RXN website.

      • Sign up for an RXN account at rxn.app.accelerate.science

      • Obtain your API key by clicking the user profile icon in the top right hand corner and select "My profile".

    2. When setting the context to RXN using set context rxn you'll be prompted to create a new auth configuration file:

    3. You should get a message saying you successfully logged in.

      Note: Your RXN auth config file is saved as ~/.openad/rxn_api.cred. If you ever want to reset your RXN login information you can run set context rxn reset, or you can delete this file.

    Adding a Toolkit

    First install the toolkit, then set the context to this toolkit.

    add toolkit ds4sd
set context ds4sd

    Sample Commands

    # DS4SD
display all collections

# RXN
list rxn models

    Running Bash Commands (CLI)

    To run a command in bash mode, prepend it with openad and make sure to escape quotes.

    openad show molecules using file \'base_molecules.sdf\'

    AI Assistant

    To enable our AI assistant, you'll need an account with OpenAI. There is a one month free trial.

    This is available for IBM BAM service and Openai.

    Note: watsonx coming soon

    For IBM BAM simply used your supplied API key if you have BAM access

    For OpenAI

    1. Go to platform.openai.com and create an account

    2. Click on the profile icon in the top right and choose "View API keys"

    3. Create a new key

    4. Run tell me to be prompted for your OpenAI API credentials


    For Developers

    OpenAD is fully open source and we encourage contributions. We plan to provide documentation on how to integrate your own toolkits in the future.

    If you have any questions in the meantime, please [reach out]({% link about.md %}).

    Installation for Development

    Install using the setup wizard (uses poetry)

    1. Step 1: Download the repo

      git clone https://github.com/acceleratedscience/open-ad-toolkit.git

      Note: To download a specific branch, you can run instead:
      git clone -b <branch_name> https://github.com/acceleratedscience/open-ad-toolkit.git

    2. Step 2: Launch the setup wizard

      cd open-ad-toolkit
./setup.sh
    Install using pip

    1. Step 0: Before you start
      Ensure you're running Python 3.10.10 or above. There's multiple ways of doing this, we'll use pyenv.

      git clone https://github.com/pyenv/pyenv.git ~/.pyenv
pyenv install 3.10

    2. Step 1: Set up your virtual environment (optional)

      python -m venv ~/ad-venv
source ~/ad-venv/bin/activate

      Note: To exit the virtual environment, you can run deactivate

    3. Step 2: Download the repo

      git clone https://github.com/acceleratedscience/open-ad-toolkit.git

      Note: To download a specific branch, you can run instead:
      git clone -b <branch_name> https://github.com/acceleratedscience/open-ad-toolkit.git

    4. Step 2: Install the requirements

      cd open-ad-toolkit
pip install -e .

      Note: The -e flag stands for "editable". This means that instead of copying the package's files to the Python site-packages directory as in a regular installation, pip creates a symbolic link (symlink) from your package's source code directory into your Python environment.
      This way you can make changes to the source code of the package, and those changes are immediately reflected in your Python environment. You don't need to reinstall the package every time you make a change.

    Testing a branch

    To do a regular install from a particular branch, you can run:

    pip install git+https://github.com/acceleratedscience/open-ad-toolkit.git@<branch_name>

    Installing on Windows

    In order to run OpenAD on Windows 11, you will need to install the Ubuntu WSL package ("Windows Subsystem for Linux").

    Before you start

    • Verify Windows version
      To check if you are running Windows 11 or later, press Win + R, type "winver", and press Enter. A window will open showing your Windows version.

    • Verify WSL
      To check if you already have WSL installed, run wsl -l -v into the terminal. To see more information about your current version of Ubuntu, run lsb_release -a

    Installing WSL

    Install WSL and create a user called 'openad' or one of your choosing.

    wsl --install Ubuntu-22.04

    Optional: To setup an Ubuntu Python environment from scratch, continue to Linux Notes


    Linux Notes

    If you wish to setup an Ubuntu Python environment from scratch, run:

    sudo add-apt-repository ppa:deadsnakes/ppa
sudo apt update
sudo apt install python3.11-full
sudo apt install python3-pip
sudo update-alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 100
sudo pip install pip --upgrade

    You will need to restart your Linux session before running pip install openad so that the python libraries are in your path.

    If you get an error when running init_magic, you may first need to setup the default iPython profile for magic commands.

    ipython profile create