Related Issues (20)
- UnicodeDecodeError: 'utf-8' codec can't decode byte 0xe0 in position 5: invalid continuation byte HOT 2
- RuntimeError: Wrong peak format detected! HOT 3
- KeyError: 'num peaks'
- Reconsider repairing precursor mz HOT 2
- Split repair_adduct_and_parent_mass_based_on_smiles HOT 1
- Add require filters
- Pipeline should be able to take in custum filters HOT 2
- Should we remove keys that are invalid and if so, which values should we accept?
- Save and load hdf5 representation
- Consider additional score: MCES
- Consider additional score: Delta MZ
- Vectorize similarity calculations
- Outdated (and possibly too restrictive) dependency settings HOT 3
- Installation of rdkit fails in CI pipeline HOT 2
- Avoid keyword args to `njit` functions
- Locality Sensitive Hashing for very large scale clustering
- SpectrumProcessor saving of spectra should maybe be one by one HOT 1
- File export crashed for non utf-8 characters HOT 2
- Importing should raise error if file does not exist
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