pymol_script_significant_residue {HDXBoxeR}

Writes a text files with pymol scripts to list significant residues.

Description

Function write a script that can be used in pymol to color structure. Number of colors and corresponding to them ranges can be defined by user. Residues are being colored by maximum uptake from significant peptides per residues.

Usage

pymol_script_significant_residue(
  df,
  path = "",
  ranges = c(-Inf, seq(-30, 30, by = 10), Inf),
  pv_cutoff = 0.01,
  replicates = 3
)

Arguments

df

average data frame. Generated using ave_timepoint() function.

path

location where the Pymol scripts will be saved

ranges

ranges for coloring scheme. Default set to c(-Inf, seq(-30, 30, by=10), Inf)

pv_cutoff

p-value cutoff here set up to 0.01

replicates

number of replicates in sample. Default set to 3.

Value

pymol script with colors assigned per residues by maximum uptake per residue

Examples

file_nm<-system.file("extdata", "All_results_table.csv", package = "HDXBoxeR")
a<- output_tp(file_nm)
pymol_script_significant_residue(df=a, path=tempdir(), replicates=3, pv_cutoff=0.01,
ranges=c(-Inf,-40, -30,-20,-10, 0,10, 20,30,40, Inf) )
pymol_script_significant_residue(df=a, path=tempdir())