Ms2query

Latest version: v1.5.3

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1.0.0

Added
- Added compound classes to sqlite file
- Compound classes are now automatically added in the library file creation pipeline.
- Smiles are added from the specific spectrum instead of from the inchikey.

Removed
- Compound classes cannot be added from csv file anymore. Download the newest version of the sqlite file to have compoudn classes again.

Changed
- Zenodo link is set to latest version instead of specific version.

Code structure
- Unit tests had mayor reformatting
- Better use of global fixtures
- Remove pickled results table files

0.7.4

- Set MS2Deepscore <2.0.0

0.7.3

- Fix h5py dependency issue

0.7.2

- Downloading files is more modular.
- Loading only the models for training your own model is easier.
- The default settings for additional metadata are changed to match mgf files from feature based molecular networking
- Readme has been cleaned up

0.7.1

- Define the newest zenodo DOI in one location.

0.7.0

- Store random forest model in Onnx format

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