molLego is a python package that aids computational chemistry analysis. The aims of the package are:

Currently to mainly aid Gaussian analysis (as this is the primary software used by the group)
To have the ability to interface with other python packages and libraries e.g. rdKit
To interface between codes (e.g. creating structure files, input files etc.)
Provide fast analysis (e.g. screening conformers)

Download and Installation

The package is hosted as a repo on GitHub here.

You can clone the package using a https link or an ssh link and key.

To clone with https:

Click the green 'Clone and Download' button on the corner of the screen.
Copy the https address given.
In a terminal window, cd into the target destination of the repo.
Type 'git clone' and then the repo name copied in step 2.
E.g. git clone https://github.com/USERNAME/REPO_NAME.git
Execute and the repo will be cloned.

To just download the repo, click the 'Download Zip' option and move to the desired location locally.

Once the package has been downloaded it needs to be installed.

cd into top level of the package. The file setup.py should be present in the directory.
Install the package using the following command.
pip install .
The package should be installed with some processing output. Succesful installation should be terminated with:

 Successfully built molLego
 Installing collected packages: molLego
 Successfully installed molLego-1.0

To stay up to date with changes to the package on github you need to use the 'git pull' command. The command should pull any changes to the local repository.

Using molLego

Documentation and an introduction to using the package can be found on the github wiki here.