msp2lib

Convert an MSP file representing one or more Mass Spectra to a NIST MS Search user library.

Docker must be installed to use this program.

Synopsis

msp2lib [-h] [input_file] [output_dir]

Description

Convert an MSP file representing one or more Mass Spectra to a NIST MS Search user library.

positional arguments:

input_file

The path of the MSP file to be converted into a NIST User Library.

output_dir

The path to the directory to save the output library in. If unspecified the current working directory is used instead.

optional arguments:

-h, –help

Show usage information and exit.

–version

Show the version number and exit.

–get-docker-image

Download the docker image now rather than at first run, then exit. This can also be used to update the docker image.

–build-docker-image

Build the docker image from the Dockerfile, then exit. This can be useful when installing offline.

Examples

msp2lib spectra/example.msp output/

Convert the file example.msp in the directory spectra to a library, which is saved in the directory output.

Installation

Before installing msp2lib, ensure you have a working Docker installation. For more information visit https://docs.docker.com/get-docker/ for more information.

msp2lib can then be installed with pip:

$ pip install msp2lib

Once installed, msp2lib can be run by typing:

$ msp2lib

If msp2lib is not installed in a directory in $PATH, you may need to add ~/.local/bin/ to your $PATH.

Reporting Bugs

Please use the GitHub issue tracker to report bugs: <https://github.com/domdfcoding/msp2lib/issues>