Installation¶

Depending on your operating system and preference there are multiple options to install PyMOL and FRETlabel

install PyMOL and add FRETlabel as a Plugin manually → Install PyMOL and FRETlabel
install a Docker image with PyMOL and FRETlabel preconfigured (see Docker image) → Install with Docker

1.1 Install PyMOL and FRETlabel¶

For Windows

Get PyMOL from Schrödinger or follow the instructions here.
Open the Anaconda/Miniforge prompt which comes bundled with PyMOL

For Linux

Get PyMOL either from Schrödinger or from your package manager (e.g. on Ubuntu apt-get install pymol). Alternatively, you can compile PyMOL yourself from the source code on Github.

Install FRETlabel by running the following commands
```
pip install fretlabel
```
Locate the installation directory by running
```
fretlabel --path
```

1.2 Register the Plugin¶

Start PyMOL and install the FRETlabel GUI with PyMOL’s Plugin manager: Plugin → Plugin manager → Install New Plugin → Choose file... and select the fretlabel_gui.py file located in the directory that was issued by fretlabel --path. In the popup window select where you would like to install the plugin (default: <PyMOL_path>/site-packages/pmg_tk/startup/). Confirm with OK.

1.3 Install with Docker¶

As an alternative to the native installation outlined above, you may also use a Docker image with PyMOL and FRETlabel preinstalled. Make sure you have Docker and an X11 server installed (e.g. VcXsrv for Windows, configured with Wgl="False" and DisableAC="True"). Then pull and run the image from DockerHub (replace hostdir with a directory on your host system that you would like to mount into the image)

docker pull fdsteffen/fretlabel-pymol:latest
docker run -e DISPLAY=host.docker.internal:0 -v hostdir:/mnt fdsteffen/fretlabel-pymol

Incentive or open-source PyMOL

PyMOL was developed by Warren DeLano [1] and is currently maintained by Schrödinger. Binaries for Windows, Linux and macOS are distributed by Schrödinger under academic and commercial licensing options. The source-code is available on Github.

Tip

To generate your own fragments you further need:

the preprocessing toolbox Antechamber packaged with Ambertools
```
conda install -c conda-forge ambertools=20
```
the AnteChamber PYthon Parser interfacE Acpype
```
conda install -c conda-forge acpype
```
A quantum chemistry package such as Gaussian or GAMESS

Installation

Contents

Installation¶

1.1 Install PyMOL and FRETlabel¶

1.2 Register the Plugin¶

1.3 Install with Docker¶