0.5.6

Full Changelog: 0.5.5...0.5.6

0.5.5

Full Changelog: 0.5.4...0.5.5

0.5.4

Update setup.py

0.5.3

Full Changelog: 0.5.2...0.5.3

Set tensorflow to <=2.4.1

0.5.2

What's Changed

• remove tensorflow warnings by @niekdejonge in #161

Full Changelog: 0.5.1...0.5.2

0.5.1

What's Changed

• Remove library files creator from init to prevent dependency on rdkit by @niekdejonge in #159

Full Changelog: 0.5.0...0.5.1

0.5.0

What's Changed

• Added k fold cross validation script by @niekdejonge in #152

Added

• Training models is now fully automatic (no need for notebooks)
• Functions for creating benchmarking results
• Functions for doing k_fold_cross_validation
• Functions for visualizing benchmarking results

Changed

• Method for creating new library files
• Cleaning spectra functions for running are now combined with cleaning spectra functions for training

Full Changelog: 0.4.3...0.5.0

0.4.3

What's Changed

• Prevent memory issues ms2deepscore by @niekdejonge in #154

Full Changelog: 0.4.1...0.4.3

0.4.1

What's Changed

• reduce memory tanimoto by @niekdejonge in #151

Full Changelog: 0.4.0...0.4.1

0.4.0

What's Changed

• Improve library files creation by @niekdejonge in #146
• Improve ease of use downloading library and running ms2query by @niekdejonge in #148
• Improve library files creation by @niekdejonge in #149

Full Changelog: 0.3.3...0.4.0