isotope pattern calculator for small molecules


License
Apache-2.0
Install
pip install cpyMSpec==0.1.2

Documentation

cpyMSpec Documentation Status Build Status

Routines for computing theoretical isotope patterns of small molecules.

Installation

Binary builds are provided for convenience, use pip install cpyMSpec. (You might have to run pip install --upgrade pip first, its version should be at least 8.1.1.)

If it didn't work for you or you have security concerns, here's how to install the package from source:

  • Install cmake and a recent version of g++, preferably 5.3 or later
    • OS X: brew install gcc5
    • Ubuntu: install gcc-5 package from ubuntu-toolchain-r PPA
    • Windows: install MSYS2 and the build toolchain (see wheel_builders/README.md)
  • Call the appropriate script from wheel_builders folder with arguments 'ims-cpp ms_cffi'.

License

This project is licensed under Apache 2.0 license.