plot output for spectra improved a lot, i.e. isomeric peaks are
combined now, neutral losses are computed between fragments in addition
to the precursor, annotation can be omitted for minor peaks, all sum
formulas are depicted using subscript for numbers to improve
readability, font size was increased
Help page received some input (very basic, for first time
users)
v0.3.6 by jan.lisec@bam.de
read_fiora() now exported function
result can be converted to object of class Spectra (see
Spectra package)
result can be written to a file path only (no console output)
parallel conda environments for different FIORA versions are now
supported by using the conda_name parameter in
install_fiora()
v0.3.5 by jan.lisec@bam.de
CRAN badge
modified module of selectInputWithButtons to be better tested
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