chembl_data_extraction (and the identiacal chembl_data_extraction_full_interactive adding some convenient JavaScript interactions) is a short Jupyter notebook illustrating how easy it is to use the ChEMBL Python client library to extract data from the database for instance for modelling support.
The chembl_query notebook can run on most Windows, Linux or MacOS configurations, provided that a suitable execution environment is set up. As a first step, you install Anaconda or Miniconda and its environment manager. Download a suitable distribution for your operative system from here
Create a conda environmment as described here. For simplicity, an environment file is provided with this repository.
Once installed, make sure that Jupyter notebook or Jupyter-lab is installed. If not follow these instructions
Finally, download the notebook from this repository.
git clone https://github.com/nbosc/chembl_data_extraction
Run Jupyter notebook or Jupyter-lab from a terminal
jupyter lab
or
jupyter notebook
Then navigate to the chembl_query notebook and follow the instructions.
Alternatively you can also run this notebook in Binder and Google Colab.
