Package index
-
adjust_frm()
- Adjust an existing FastRet model for use with a new column
-
fastret_app()
- The FastRet GUI
-
getCDs()
- Get Chemical Descriptors for a list of molecules
-
predict(<frm>)
- Predict retention times using a FastRet Model
-
preprocess_data()
- Preprocess data
-
selective_measuring()
- Selective Measuring
-
start_gui()
- Start the FastRet GUI
-
train_frm()
- Train a new FastRet model (FRM) for retention time prediction
Internal
Internal helper functions. Although exported, they should not be used directly. They are only exported to speed up cluster creation during parallel calculations, as this would require explicit function exporting of every required private function. Additionally, exporting these functions allows them to be referenced in the documentation of public API functions.
-
CDFeatures
- Chemical Descriptors
-
CDNames
- Chemical Descriptors Names
-
analyzeCDNames()
- Analyze Chemical Descriptors Names
-
catf()
- catf function
-
check_lm_suitability()
- Checks which chemical descriptors are suitable for linear models
-
collect()
- Collect elements from a list of lists
-
getCDsFor1Molecule()
- Get Chemical Descriptors for a single molecule
-
get_cache_dir()
- Get cache directory
-
get_predictors()
- Extract predictor names from an 'frm' object
-
init_log_dir()
- Initialize log directory
-
now()
- now function
-
pkg_file()
- Get package file
-
plot_lm_suitability()
- Plot the suitability of predictors for linear models
-
ram_cache
- RAM Cache Environment
-
withLineEnd()
- Add line end
-
withSink()
- Execute an expression while redirecting output to a file
-
withStopMessage()
- Execute an expression and print an error message if it fails
-
withTimeout()
- Execute an expression with a timeout
-
RP
- Retention Times (RT) Measured on a Reverse Phase (RP) Column
-
read_retip_hilic_data()
- Download and read the HILIC dataset from Retip the package
-
read_rp_lasso_model_rds()
- LASSO Model trained on RP dataset
-
read_rp_xlsx()
- Read retention times (RT) measured on a reverse phase (RP) column
-
read_rpadj_xlsx()
- Hypothetical retention times (RT) measured on a reverse phase (RP) column