This simple Python script is a tool to visualize the spectrum and fragmentation pathways of QCxMS2.
### Installation
You can install the project in an existing virtual environment (provided for example by the package managers conda or mamba (see also [here](https://github.com/conda-forge/miniforge) and [here](https://conda.io/projects/conda/en/latest/user-guide/getting-started.html))). With mamba, a matching Python environment can be set up and activated as follows:
`
git clone https://github.com/gorges97/plotQCxMS2/
cd plotQCxMS2
mamba env create -f environment.yml
mamba activate plotQCxMS2
`
### Usage
To visualize the spectrum and fragmentation pathways of a QCxMS2 output file, run in the directory of a finished QCxMS2 calculation:
python main.py
This program will generate a plot of the spectrum and the fragmentation pathways of the QCxMS2 output file.