cpyMSpec

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.