fragments molecules
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andromeda.rb
combine_spectra_by_number_to_a_normalized_product.rb
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msplinter.gemspec
run_c6.rb
to_send_frags_to_yaml.rb

README.md

msplinter

Gem Version Code Climate Coverage Status

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.