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Recent Releases of RIAssigner

RIAssigner - v0.4.2

What's Changed

  • Added functionality to treat tabular data as tsv files and CLI support for parquet by @acquayefrank in https://github.com/RECETOX/RIAssigner/pull/128

New Contributors

  • @acquayefrank made their first contribution in https://github.com/RECETOX/RIAssigner/pull/128

Full Changelog: https://github.com/RECETOX/RIAssigner/compare/v0.4.1...v0.4.2

Scientific Software - Peer-reviewed - Python
Published by hechth 10 months ago

RIAssigner - v0.4.1

What's Changed

  • Updated _assign_ri_value function by @zargham-ahmad in https://github.com/RECETOX/RIAssigner/pull/122

Full Changelog: https://github.com/RECETOX/RIAssigner/compare/v0.4.0...v0.4.1

Scientific Software - Peer-reviewed - Python
Published by hechth about 2 years ago

RIAssigner - v0.4.0

What's Changed

  • updated to poetry by @zargham-ahmad in https://github.com/RECETOX/RIAssigner/pull/109
  • Read RI values from comments field into RI field & added unit test by @wverastegui in https://github.com/RECETOX/RIAssigner/pull/112
  • Implement hasretentionindices and hasretentiontimes functions by @wverastegui in https://github.com/RECETOX/RIAssigner/pull/115
  • Refactoring data reading and writing by @hechth in https://github.com/RECETOX/RIAssigner/pull/116
  • Sanitize column names on data import by @wverastegui in https://github.com/RECETOX/RIAssigner/pull/118

New Contributors

  • @zargham-ahmad made their first contribution in https://github.com/RECETOX/RIAssigner/pull/109
  • @wverastegui made their first contribution in https://github.com/RECETOX/RIAssigner/pull/112

Full Changelog: https://github.com/RECETOX/RIAssigner/compare/v0.3.4...v0.4.0

Scientific Software - Peer-reviewed - Python
Published by hechth over 2 years ago

RIAssigner - 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 https://github.com/RECETOX/RIAssigner/pull/97

Full Changelog: https://github.com/RECETOX/RIAssigner/compare/v0.3.3...v0.3.4

Scientific Software - Peer-reviewed - Python
Published by xtrojak over 3 years ago

RIAssigner - v0.3.3

What's Changed

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

Full Changelog: https://github.com/RECETOX/RIAssigner/compare/v0.3.2...v0.3.3

Scientific Software - Peer-reviewed - Python
Published by hechth almost 4 years ago

RIAssigner - 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 https://github.com/RECETOX/RIAssigner/pull/74
  • Introduced scaling factor in Kovats computation to handle skipped alkanes by @hechth in https://github.com/RECETOX/RIAssigner/pull/76
  • Refactored tests by @hechth in https://github.com/RECETOX/RIAssigner/pull/77
  • Prepare for 0.3.2 by @hechth in https://github.com/RECETOX/RIAssigner/pull/80
  • Implemented SimpleData class to provide simple computations by @hechth in https://github.com/RECETOX/RIAssigner/pull/82

Full Changelog: https://github.com/RECETOX/RIAssigner/compare/v0.3.1...v0.3.2

Scientific Software - Peer-reviewed - Python
Published by hechth over 4 years ago

RIAssigner - 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

Scientific Software - Peer-reviewed - Python
Published by hechth over 4 years ago

RIAssigner - 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

Scientific Software - Peer-reviewed - Python
Published by martenson over 4 years ago

RIAssigner - 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

Scientific Software - Peer-reviewed - Python
Published by hechth almost 5 years ago

RIAssigner - v0.1.0

Scientific Software - Peer-reviewed - Python
Published by martenson almost 5 years ago