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