msplinter
Predicts how molecules will fragment in a mass spectrometer. Currently focused on lipid fragmentation under CID, HCD or PQD.
Installation
msplinter is built on rubabel, which is built on openbabel. To get the necessary openbabel dependencies on ubuntu/debian:
sudo apt-get install openbabel libopenbabel-dev cmake make curl
Then
gem install msplinter
See the "Installing" section for complete instructions for installing rubabel and openbabel.
Commandline Usage
Type 'msplinter' with no arguments to see a help message.
Copyright
MIT license. See LICENSE.txt for further details.