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horvatovichlab / MSIWarp

MAss spectra alignment tool for MSI data
MIT License
18 stars 5 forks source link

PyPI Package #4

Open LachlanStuart opened 3 years ago

LachlanStuart commented 3 years ago

Hi, I'm a developer on the METASPACE project.

I'm investigating methods for imzML file recalibration in conjunction with molecular databases (HMDB, lists of theoretical matrix clusters, etc.) for mostly-automatic alignment & recalibration. I'm currently evaluating using MSIWarp as part of this.

Do you plan to publish this package on PyPI so that it can be easily installed with pip?

j-o-eriksson commented 3 years ago

Hi Stuart,

thank you for your interest!

We certainly want to publish the package to PyPI since it would simplify installation greatly. We're currently in the process of publishing another software package, and when we do, we'll upload both packages to PyPI.

In the meantime, is it possible for you to build it from source? Provided that CMake and a reasonably modern C++ compiler is installed on your system, the readme instructions should work. If not, I'd be happy to assist.

LachlanStuart commented 3 years ago

Hi Jonatan, thanks for the response.

Yes, I'm able to build it from source by following the readme.

For distribution I'd like to publish my workflow on PyPI as well, to make it available to some Windows users that won't have C++ compilers installed. I think I can work around not having MSIWarp on PyPI by "vendoring" it (including a pre-built copy as part of my package). However, this is a really hacky approach that obscures the dependency and potentially causes conflicts if both libraries are installed, so I'd like to avoid relying on this workaround in the long term.

j-o-eriksson commented 3 years ago

We uploaded x64 windows and mac wheels to PyPI now, so hopefully you can install them with pip now.

We'll try to make the pip installation work for linux too ASAP.