Picor

Latest version: v1.1.0

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0.6.2

=============

- Add logging level parameter to calc_isotopologue_correction
- Add --verbose CLI parameter to get correction factors
- Increase resolution correction performance

0.6.1

=============

- fixes a bug with the resolution correction for certain cases:
In some configurations the mass difference between different labeled species
resulted in a combinatoric explosion causing calculations to run almost for ever.
- cutoff value for the calculation was introduced and is currently set to 5.

0.6.0

=============

- Change calc_isotopologue_correction interface. Either molecule name or
molecule formula or charge is now acceptable
- Fix resolution correction
- Resolution correction now corrects for all isotopes in molecule
- All isotopes specified in isotopes_file are now allowed as label

0.5.0

=============

- Refactor code: Introducing MoleculeInfo class

0.4.1

=============

- Add more test to reach 100% test coverage

0.4.0

=============

- Expand README
- Add CLI interface callable by `picor -h`

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