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 directoryspectra
to a library, which is saved in the directoryoutput
.
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>