Installing OpenCADD-KLIFS only

In case you would like to install the dependencies for the OpenCADD-KLIFS module only, please follow these instructions.

Note

We are assuming you have a working mamba installation in your computer. If this is not the case, please refer to their official documentation.

If you installed mamba into an existing conda installation, also make sure that the conda-forge channel is configured by running conda config --add channels conda-forge.

1. Create a new conda environment called opencadd-klifs only with the dependencies needed for the OpenCADD-KLIFS module:

   mamba create -n opencadd-klifs bravado pandas tqdm rdkit biopandas
   

2. Activate the new conda environment:

   conda activate opencadd-klifs
   

3. Install the opencadd package without any dependencies (all OpenCADD-KLIFS-relevant dependencies have been installed in step 1 already):

   mamba install opencadd --no-deps
   

   If you are planning on working with Jupyter notebooks, install JupyterLab and IPyWidgets:

   mamba install jupyterlab ipywidgets