Matchms

Latest version: v0.25.0

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1.0.0

0.25.0

Added
- filters `require_formula` and `require_compound_name`. [627](https://github.com/matchms/matchms/pull/627)
- filters `require_retention_time` and `require_retention_index`. [585](https://github.com/matchms/matchms/pull/602)

changed
- Removed repair_precursor_is_parent_mass
- repair_adduct_based_on_smiles does not repair adducts [M]+ and [M]- anymore, since these cases could also be due to a mistake in filling in the parent mass instead of the precursor mz.
- repair_parent_mass_is_molar_weight does only repair parent mass and does not change the precursor mz.
- Change repair_parent_mass_is_mol_wt to repair_parent_mass_is_molar_mass
- Use StackedSparseArray for MetadataMatch equal_match when array_type is sparse [642](https://github.com/matchms/matchms/pull/642)
- Set RDKIT version to rdkit = ">=2023.3.2,<2023.9.5" to fix installation issues.

0.24.4

changed
- return processing_report by pipeline

0.24.3

changed
- Removed repair_precursor_is_parent_mass

- Removed option accept_parent_mass_is_mol_wt in Repair_adduct_based_on_smiles
- Added repair_adduct_based_on_parent_mass
- Changed repair_adduct_and_parent_mass_based_on_smiles to update parent mass to the monoisotopic mass of the smiles, instead of updating based on precursor_mz and new adduct.

0.24.1

0.24.0

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