MoleculeKit

A molecule manipulation library

Getting started

We recommend installing Miniconda on your machine to better manage python packages and environments.

You can install moleculekit either in the "base" conda environment or in a new conda environment. We recommend the second.

Install it into the base conda environment

With conda

(base) [email protected]:~$ conda install moleculekit -c acellera

With pip

(base) [email protected]:~$ pip install moleculekit

Create a new conda environment

The advantage of conda environments is that you can keep each of your python packages separate with all of their dependencies. This helps avoid conflicts between python packages (i.e. one requires python 2.7 and the other one python 3.6) which might be hard to resolve.

To create a new conda environment named "moleculekit" you run the following command

(base) [email protected]:~$ conda create -n moleculekit

Then you activate that conda environment with

(base) [email protected]:~$ conda activate moleculekit
(moleculekit) [email protected]:~$ 

As you can see the environment changed now. Now you can use the same above install commands to install into the new conda environment.

Optional dependencies of moleculekit

Moleculekit has a small number of optional dependencies which are needed for some of it's functionalities. They were not added to the default dependencies to keep moleculekit a fast and small installation and to avoid unnecessary conflicts with other software. However if you want to leverage all of it's functionality you can install the rest of the dependencies with the following command:

(moleculekit) [email protected]:~$ wget https://raw.githubusercontent.com/Acellera/moleculekit/master/extra_requirements.txt
(moleculekit) [email protected]:~$ conda install --file extra_requirements.txt -c acellera

Using moleculekit in ipython

Install ipython in the correct conda enviroment using the following command. If you have installed the extra dependencies as above, you can skip this step since it already installs ipython.

(moleculekit) [email protected]:~$ conda install ipython

Now you can start an ipython console with

(moleculekit) [email protected]:~$ ipython

In the ipython console you can now import any of the modules of moleculekit and use it as normal.

from moleculekit.molecule import Molecule

mol = Molecule('3ptb')
mol.view()

Issues

For any bugs or questions on usage feel free to use the issue tracker of this github repo. For the official documentation of moleculekit head over to https://software.acellera.com/docs/latest/moleculekit/index.html

Dev

If you are using moleculekit without installing it by using the PYTHONPATH env var you will need to compile the C++ extensions in-place with the following command:

python setup.py build_ext --inplace

Citing MoleculeKit

If you use this software in your publication please cite:

Stefan Doerr, Matthew J. Harvey, Frank Noé, and Gianni De Fabritiis. HTMD: High-throughput molecular dynamics for molecular discovery. Journal of Chemical Theory and Computation, 2016, 12 (4), pp 1845–1852. doi:10.1021/acs.jctc.6b00049