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PocketChemist - NMR

The pocketchemist NMR plugin is used to process and analyze data from Nuclear Magnetic Resonance (NMR).

Contributing

Procedure for new processing Methods

  1. Implement the new procedure in the NMRSpectrum abstract base class

  2. Implement metadata updates in the NMRSpectrum concrete subclasses as well as implementation details through parameters in the called parent method

  3. Implement the CLI for the new process

  4. Add tests to verify that the implementation matches an existing processed spectrum, if it exists

  5. Add documentation for the new CLI functionality and python interface on the new process

  6. Increase the minor version

Credits