- Exercise for SSCC-19
- Markus Rauhalahti, markus.rauhalahti@helsinki.fi, mrauha.github.io
- Create a new conda environment with rdkit installed
conda create -c rdkit -n my-rdkit-env rdkit
- To activate it, the left part of your terminal should read (my-rdkit-env) afterwards
source activate my-rdkit-env
-
(To deactivate the environment type
source deactivate) -
Install jupyter notebook and some other libraries to the environment
conda install jupyter
conda install matplotlib
pip install deepdish
- To load the new environment in jupyter notebook, type in the following command (once the environment is activated). See this page for more info.
python -m ipykernel install --user --name my-rdkit-env --display-name "Python (my-rdkit-env)"