calc_metrics {canprot}

Calculate one or more chemical metrics

Description

Calculates selected chemical metrics from amino acid composition(s) of proteins.

Usage

  calc_metrics(AAcomp, metrics = c("Zc", "nO2", "nH2O"), ...)

Arguments

AAcomp

data frame with amino acid compositions

metrics

character, chemical metrics to calculate

...

additional arguments passed to individual functions

Details

This is a wrapper function for the functions described at metrics. This wrapper implements case-insensitve matching to the function names (e.g., zc matches Zc). The following additional shortcuts are defined (e.g., length can be used in place of the actual function name, plength):

length	plength
H/C, H_C	HC
N/C, N_C	NC
O/C, O_C	OC
S/C, S_C	SC

Value

A data frame with the same number of rows as AAcomp and one column of numeric values for each of the metrics. An error is produced if any of the metrics is not available for calculation.

See Also

metrics

Examples

# Define the acid composition of alanylglycine
AG <- data.frame(Ala = 1, Gly = 1)
# Calculate default metrics (Zc, nO2, nH2O)
calc_metrics(AG)
# Calculate selected metrics
calc_metrics(AG, c("H/C", "O/C", "Length"))