Dash Ketcher

About Ketcher

Ketcher is an open-source web-based chemical structure editor available on https://lifescience.opensource.epam.com/ketcher/

About Dash Ketcher

Dash Ketcher is a Dash component library, allowing to use Ketcher in Dash.

Currently, interactions include:

• output the current drawn structure as a SMILES string,
• draw the structure corresponding to a provided SMILES string.

Other functionalities will be implemented later.

Get started

All the commands below are given for a regular python installation on Linux-based systems, and can be adapted to other systems or conda-based installation.

1. Create a local environment

   This step is optional but highly recommended to avoid conflicts with the base environment.

   $ virtualenv venv
   $ . venv/bin/activate
   

   Note: venv\Scripts\activate for windows

2. Install dash_ketcher

   Dash Ketcher can be installed from PyPI or Github repository.

   • From PyPi

     $ pip install dash_ketcher
     

   • From GitHub

     $ pip install git+https://dash_ketcher
     

3. Download Ketcher

   Download Ketcher's standalone version >= 3.2 and add it to your Dash project, e.g. in assets/

4. Adapt & use the code

   • Using the provided exemple

     1. Adapt usage.py with your local settings, notably with the path to your local Ketcher standalone
     2. Run python usage.py
     3. Visit http://localhost:8050 in your web browser to test it

   • Using your own code or Dash app

     Import dash_ketcher and use it as shown in usage.py

Contributing

Everyone is welcome to contribute and send pull requests. This package was initially generated using the dash-component-boilerplate

Copyright

2025-present Philippe Gantzer