NEWS.md

In jasenfinch/consensus: Consensus Structural Chemical Classifications for Putative Molecular Formula Assignments

construction 0.4.2

• Added the "No consensus" kingdom for occasions where a consensus above the specified threshold cannot be reached.

• Ensure that the specified consensus threshold is correctly set when assessing library status.

construction 0.4.1

• Increase the default consensus threshold to 66%.

construction 0.4.0

• The construct() function no longer uses the threshold argument. This argument is now used with the consensus() method that calculates consensus calculations based on a provided adduct and threshold arguments.

• The construction() method now supports parallel processing using the future package.

• The search logic within the construction() method has been streamlined to improve performance.

• The argument library_path in the method construction() now specifies the full path to the construction library.

• Added the plotSankey() method to plot structural overviews

• Added the structural_classifications example data set for the plotSankey() plot example.

construction 0.3.1

• Remove throttling of ClassyFire database queries.

• Added elapsed time to the progress bar.

construction 0.3.0

• The package documentation is now available at https://jasenfinch.github.io/construction/.

• Function documentation improvements.

• Added support for the caching utilities now available in classyfireR for caching structural classifications.

• Added a construction() method for the Assignments S4 class.

• Added the Construction S4 class, which is returned when using the construction() method for the Assignments S4 class.

• Added the molecular formula search number and percentage progress to the console output of construction().

construction 0.2.10

• Fixed error when 0 CIDs returned from Pubchem.

construction 0.2.9

• Added a NEWS.md file to track changes to the package.

• Added Remotes field to DESCRIPTION.

• GitHub actions now used for continuous integration.

jasenfinch/consensus documentation built on Sept. 2, 2023, 8:13 a.m.