v0.4.1

What's Changed

• Updated _assign_ri_value function by @zargham-ahmad in #122

Full Changelog: v0.4.0...v0.4.1

v0.4.0

What's Changed

• updated to poetry by @zargham-ahmad in #109
• Read RI values from comments field into RI field & added unit test by @wverastegui in #112
• Implement has_retention_indices and has_retention_times functions by @wverastegui in #115
• Refactoring data reading and writing by @hechth in #116
• Sanitize column names on data import by @wverastegui in #118

New Contributors

• @zargham-ahmad made their first contribution in #109
• @wverastegui made their first contribution in #112

Full Changelog: v0.3.4...v0.4.0

v0.3.4

What's Changed

• pinned pint >=0.17,<0.20 and matchms >=0.14.0,<0.18.0 for dependency issues by @xtrojak in #97

Full Changelog: v0.3.3...v0.3.4

v0.3.3

What's Changed

• Updated matchms dependency and removed test cases with None retention times by @hechth in #90
• replace non-test asserts with exceptions; lint by @martenson in #91
• Create publish_pypi.yaml by @hechth in #92
• try codeql for riassigner by @martenson in #83
• 94 release by @hechth in #95

Full Changelog: v0.3.2...v0.3.3

0.3.2

[0.3.2] - 2022-02-11

Added

• data/Data.py: Added update_possible_rt_keys() and update_possible_ri_keys() methods for Data class.
  Now users can supply their own identifiers for RT/RI columns (csv files) and identifiers (msp) in their data. #74
• General: Added missing documentation and updated README. #80
• setup.py: Added versions for dependencies. #80
• utils.py: Added method to check if array is sorted. #82
• data/SimpleData.py: Added class for in-memory data which is read-only. #82

Changed

• data/Data.py: Unified default RT/RI column identifiers between PandasData and MatchMSData classes. #74
• data/MatchMSData.py: MatchMSData class now looks up for RT and RI identifiers from within default identifiers list
  instead of hardcoded 'retentiontime' & 'retentionindex' keys. #74
• compute/Kovats.py: Computation is now real piece-wise linear interpolation and doesn't assume a step width of 100 but interpolates in the actual interval. #76

Removed

• data/Data.py: Removed read method from class and contructor -> all child classes must now explicitly implement and call the superclass constructor. #82

What's Changed

• Unify possible RT/RI identifiers for PandasData and MatchMSData classes by @maximskorik in #74
• Introduced scaling factor in Kovats computation to handle skipped alkanes by @hechth in #76
• Refactored tests by @hechth in #77
• Prepare for 0.3.2 by @hechth in #80
• Implemented SimpleData class to provide simple computations by @hechth in #82

Full Changelog: v0.3.1...v0.3.2

0.3.1

[0.3.1] - 2021-12-9

Changed

• data/PandasData.py: _read_into_dataframe() now deduces a proper delimiter via Python's csv.Sniffer class. #73

v0.3.0

[0.3.0] - 2021-09-03

Added

• main.py + cli/LoadDataAction.py: Added required passing of filetype and rt unit. #64 #67 #68

Changed

• utils.py: get_extension function now returns extension without . #68
• data/Data.py: Added filetype to constructor and made rt_unit non-optional. #67 #68
• data/MatchMSData.py: Added filetype to constructor and made rt_unit non-optional. #67 #68
• data/PandasData.py: Added filetype to constructor and made rt_unit non-optional. #67 #68

v0.2.0

[0.2.0] - 2021-08-18

Added

• Added __eq__ to PandasData and MatchMSData #51
• Added __eq__ to ComputationMethod class and subclasses #52
• data/PandasData.py: Added reading tsv files. #49
• Command line interface functionality #29
  • utils.py: get_extension function
  • tests/fixtures/data.py: Added load_test_file function

Changed

• data/MatchMSData.py: _assign_ri_value now converts all values to float and stores them as string in metadata field
• data/MatchMSData.py _read_retention_indices now calls retention_indices property setter to store values
• tests/fixtures/data.py: Changed loading of test data
• compute/CubicSpline.py: compute now returns an array of floats #61
• compute/Kovats.py: compute now returns a list of floats #61

v0.1.0

Merge pull request #44 from hechth/37_changelog

Added changelog