RDKitTutorial/instructions_installation.txt at main · MEDC0080/RDKitTutorial · GitHub

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###################################
#### INSTALLATION INSTRUCTIONS ####
###################################

1) Install Anaconda for your operating system from the link below (choose Graphical Installer):

       https://www.anaconda.com/download/success

   Anaconda is a free and open-source distribution of the Python and R programming languages for
   scientific computing (data science, machine learning applications, large-scale data
   processing, predictive analytics, etc.), that aims to simplify package management and
   deployment.

2) Follow the installation instructions:

       https://docs.anaconda.com/anaconda/install/

3) Download the "RDKitTutorial" folder from Moodle. Extract/unzip it (if necessary) and move it
   to your Desktop. Rename it to "RDKitTutorial" (no spaces) if downloaded by a different name.

For the next steps follow the instructions based on your operating system.

#################
#### WINDOWS ####
#################

5) From the "Home" tab of "Anaconda Navigator", launch the "anaconda_prompt" application.

6) Navigate to the "RDKitTutorial" folder on your Desktop by entering:

       cd Desktop\RDKitTutorial

7) Now execute the installation script by entering:

       python install\install.py

8) Enter the following command:

       conda activate rdkit_tutorial

9) Launch the tutorial content by entering:

       jupyter lab

10) Jupyter Lab should open up in your default web browser. You should now be able to access all
    of the tutorial material by navigating to the tutorial folder (Desktop\RDKitTutorial).

    If the software does not open automatically look for the following lines on the prompt:

        [I 2025-mm-dd tt:tt:tt.ttt ServerApp] Jupyter Server x.xx.x is running at:
        [I 2025-mm-dd tt:tt:tt.ttt ServerApp] http://localhost:yyyy/lab?token=zzzz...

    These lines on your system will be slightly different. Copy and paste the
    "http://localhost:yyyy..." address on the address bar of a web browser (e.g. Edge) and
    press Enter (↵).

11) Double click on 'notebooks\01_python_intro.ipynb' to open the introductory notebook.

###############
#### MACOS ####
###############

5) Press the Command and Spacebar keys (⌘-Space). Type "Terminal" and press Enter (↵).

6) Navigate to the "RDKitTutorial" folder on your Desktop by entering:

       cd Desktop/RDKitTutorial

7) Execute the installation script by entering:

       python install/install.py

8) Enter the following command:

       conda activate rdkit_tutorial

9) Launch the tutorial content by entering:

       jupyter lab

10) Jupyter Lab should open up in your default web browser. You should now be able to access all
    of the tutorial material by navigating to the tutorial folder (Desktop/RDKitTutorial).

    If the software does not open automatically look for the following lines on "Terminal":

        [I 2025-mm-dd tt:tt:tt.ttt ServerApp] Jupyter Server x.xx.x is running at:
        [I 2025-mm-dd tt:tt:tt.ttt ServerApp] http://localhost:yyyy/lab?token=zzzz...

    These lines on your system will be slightly different. Copy and paste the
    "http://localhost:yyyy..." address on the address bar of a web browser (e.g. Safari) and
    press Enter (↵).

11) Double click on 'notebooks/01_python_intro.ipynb' to open the introductory notebook.