v0.3.4 by jan.lisec@bam.de
- App GUI improved (better selection of individual results)
- default python environment switched to conda
v0.3.3 by jan.lisec@bam.de
run_script gains an argument fmt which
allows to export results in a data frame- additional test_that tests implemented to prepare for CRAN
release
v0.3.2 by jan.lisec@bam.de
- included
test_data object in the package
- modified the
run_script() function to accept a data
frame with multiple lines as input
v0.3.1 by jan.lisec@bam.de
- updated to fiora model
1.0.1
- increased resolution of spectra plots in app
- allowed to use different fiora models (from different python
environments) in function run_script()
v0.2.5 by jan.lisec@bam.de
- neutral losses shown in spectra plots
- sum formulas corrected for H number using the adduct annotation of
fiora
- sum formulas scaled to comparable size in spectra plots
v0.2.4 by jan.lisec@bam.de
- predict() renamed to run_script()
- detection of python and script path platform specific
- script evaluation platform specific
v0.2.3 by jan.lisec@bam.de
- script path hardcoded; reticulate not used
v0.2.2 by jan.lisec@bam.de
- moved reticulate to Suggest in Description if python installation
and script is found
v0.2.1 by jan.lisec@bam.de
- modified fiora installation using a conda environment
v0.1.1 by jan.lisec@bam.de
- Shiny App working on shinyapps.io
- local function
predict is working
- spectrum plot is showing formulas and molecular structures
- several testthat tests implemented
- ReadMe and News.md set up
v0.0.0.9000 by
jan.lisec@bam.de
- initial GitHub submission