Installing
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
.
Install from the conda package
Create a new conda environment called
kissim
with thekissim
package and all its dependencies installed:mamba create -n kissim kissim
Activate the new conda environment:
conda activate kissim
Test that your installation works:
kissim -h
Install from the latest development snapshot
Install the latest development snapshot from the GitHub repository’s main branch.
Create a new conda environment called
kissim
:mamba env create -f https://raw.githubusercontent.com/volkamerlab/kissim/main/devtools/conda-envs/test_env.yaml -n kissim
Activate the new conda environment:
conda activate kissim
Install
kissim
package via pip:pip install https://github.com/volkamerlab/kissim/archive/main.tar.gz
Test that your installation works:
kissim -h
Citation
You can use the refence below to cite kissim
:
@article{sydow_2022_jcim,
author = {Sydow, Dominique and Aßmann, Eva and Kooistra, Albert J. and Rippmann, Friedrich and Volkamer, Andrea},
title = {KiSSim: Predicting Off-Targets from Structural Similarities in the Kinome},
journal = {Journal of Chemical Information and Modeling},
volume = {62},
number = {10},
pages = {2600-2616},
year = {2022},
doi = {10.1021/acs.jcim.2c00050}
}