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
.
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
Activate the new conda environment:
conda activate opencadd-klifs
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