app.R

library(shiny)
library(DT)

aa <- c("A", "C", "D", "E", "F", "G", "H", "I", "K", "L", "M", "N", "P", "Q", "R", "S", "T", "V", "W", "Y")

### amino acids molecular weight
mass_aa <- c(89.047679, 121.019751, 133.037509, 147.053159, 165.078979, 
              75.032029, 155.069477, 131.094629, 146.105528, 131.094629,
              149.051051,132.053493, 115.063329, 146.069143, 174.111676,
              105.042594,119.058244, 117.078979,204.089878, 181.073894)

aa_mw <- setNames(mass_aa, aa)

### reaction elements
H2O <- 18.010565
H <- 1.007825

ionization_list = stats::setNames(c(H),c("H"))


# See above for the definitions of ui and server
ui <- fluidPage(

  # App title ----
  titlePanel("Oligopeptides Matching"),

  # Sidebar layout with a input and output definitions ----
  sidebarLayout(

    # Sidebar panel for inputs ----
    sidebarPanel(
        
    # Input: Numeric entry for number of obs to view ----
    numericInput(inputId = "od",
                   label = "Oligomerization degree:",
                   value = 3)
    ),

    # Main panel for displaying outputs ----
    mainPanel(
        h3("Oligopeptides"),
        # Output: HTML table with requested number of observations ----
        DT::dataTableOutput("view")
    )
  )
)

server <- function(input, output) {

  output$view <- DT::renderDataTable(
    get_oligopeptides(
        aminoacids = aa_mw,
        chemical_reaction = H2O,
        ionization = ionization_list,
        oligomerization_degree = input$od)
  )

}

shinyApp(ui = ui, server = server)