iapetus

iapetus: An open source toolkit for predicting bacterial porin permeation

Installation

Installing the release version

0. If you don't already have Anaconda or Miniconda installed, install it from here.
1. Next, install the release version of iapetus from the omnia Anaconda Cloud channel (check out our detailed installation section):

conda install -c conda-forge -c omnia iapetus

Installing the development version

0. If you don't already have Anaconda or Miniconda installed, install it from here.
1. Uninstall iapetus if you already have it installed

pip uninstall --yes iapetus

2. Check out the github repository

git clone https://github.com/choderalab/iapetus.git

3. Enter the iapetus directory

cd iapetus

4. Install conda-build and build/install the dev version and dependencies

conda install --yes conda-build
conda build devtools/conda-recipe
conda install --use-local iapetus

Examples

See iapetus-examples for example input files.

Copyright

Copyright (c) 2018, Chodera lab // MSKCC

Acknowledgements

Project based on the Computational Chemistry Python Cookiecutter