R/classyfire.R

In jaspershen/tinyTools: All the usefull tools from Xiaotao Shen

#'@title get_compound_class
#'@description Get the class information of a compound using classyfire.
#'@author Xiaotao Shen
#'\email{shenxt1990@@163.com}
#'@param inchikey The inchikey ID of a metabolite.
#'@param server server.
#'@param sleep Sleep time for system. Second.
#'@return A classyfire class object.
#'@export

get_compound_class = function(inchikey = "QZDWODWEESGPLC-UHFFFAOYSA-N",
                              server = "http://classyfire.wishartlab.com/entities/",
                              sleep = 5) {
  url <- paste(server, inchikey, sep = "")
  Sys.sleep(time = sleep)
  result <- try(expr = xml2::read_html(url), silent = TRUE)
  if (class(result)[1] == "try-error") {
    message(
      crayon::red(
        clisymbols::symbol$cross,
        inchikey,
        "is not available in website.\nPlease check this link:\n",
        url,
        '\n'
      )
    )
    return(NA)
  }
  
  result <-
    try(result %>%
          rvest::html_nodes(css = ".main_card"),
        silent = TRUE)
  
  if (class(result)[1] == "try-error") {
    message(
      crayon::red(
        clisymbols::symbol$cross,
        inchikey,
        "is not available in website.\nPlease check this link:\n",
        url,
        '\n'
      )
    )
    return(NA)
  }
  
  result <-
    try(rvest::html_text(x = result, trim = TRUE))
  
  if (class(result)[1] == "try-error") {
    message(
      crayon::red(
        clisymbols::symbol$cross,
        inchikey,
        "is not available in website.\nPlease check this link:\n",
        url,
        '\n'
      )
    )
    return(NA)
  }
  
  compound_info <-
    try(result[[1]] %>%
          stringr::str_replace_all("\n", "{}") %>%
          stringr::str_split('\\{\\}') %>%
          `[[`(1) %>%
          stringr::str_trim(side = "both") %>%
          tibble::enframe(name = NULL) %>%
          dplyr::filter(value != "") %>%
          dplyr::pull(value) %>%
          lapply(function(x) {
            if (x %in% c("SMILES", "InChIKey", "Formula", "Mass")) {
              tibble::tibble(name = x, value = .[which(x == .) + 1])
            }
          }) %>%
          do.call(rbind, .) %>%
          tibble::as_tibble() %>%
          dplyr::distinct(name, value),
        silent = TRUE)
  
  classification_info <-
    try(result[[2]] %>%
          stringr::str_replace_all("\n", "{}") %>%
          stringr::str_split('\\{\\}') %>%
          `[[`(1) %>%
          stringr::str_trim(side = "both") %>%
          tibble::enframe(name = NULL) %>%
          dplyr::filter(value != "") %>%
          dplyr::filter(!value %in% c("Taxonomic Classification", "Taxonomy Tree")) %>%
          dplyr::pull(value),
        silent = TRUE)
  
  idx <- try(classification_info %>%
               `==`("Kingdom") %>%
               which())
  
  # if (length(idx) == 2) {
  taxonomy_tree <-
    try(classification_info[idx[1]:(idx[2] - 1)] %>%
          matrix(ncol = 2, byrow = TRUE) %>%
          tibble::as_tibble(.name_repair = "minimal"))
  try(colnames(taxonomy_tree) <- c("name", "value"))
  # }
  
  if (class(taxonomy_tree)[1] == "try-error") {
    taxonomy_tree <-
      tibble::tibble(
        name = c("Kingdom",
                 "Superclass",
                 "Class",
                 "Subclass"),
        value = rep(NA, 4)
      )
    message(
      crayon::red(
        clisymbols::symbol$cross,
        inchikey,
        "is not available in website.\n"
      )
    )
  } else{
    message(crayon::green(
      clisymbols::symbol$tick,
      inchikey,
      "is available in website.\n"
    ))
  }
  
  
  classification_info <-
    try(result[[2]] %>%
          stringr::str_replace_all("\n", "{}") %>%
          stringr::str_split('\\{\\}') %>%
          `[[`(1) %>%
          stringr::str_trim(side = "both") %>%
          tibble::enframe(name = NULL) %>%
          dplyr::filter(value != "") %>%
          dplyr::pull(value) %>%
          lapply(function(x) {
            if (x %in% c(
              "Kingdom",
              "Superclass",
              "Class",
              "Subclass",
              "Intermediate Tree Nodes",
              "Direct Parent",
              "Alternative Parents",
              "Molecular Framework",
              "Substituents"
            )) {
              tibble::tibble(name = x, value = .[which(x == .) + 1])
            }
          }) %>%
          do.call(rbind, .) %>%
          tibble::as_tibble() %>%
          dplyr::distinct(name, value),
        silent = TRUE)
  
  description <-
    try(result[[3]] %>%
          stringr::str_replace_all("\n", "{}") %>%
          stringr::str_split('\\{\\}') %>%
          `[[`(1) %>%
          stringr::str_trim(side = "both") %>%
          tibble::enframe(name = NULL) %>%
          dplyr::filter(value != "") %>%
          dplyr::pull(value) %>%
          lapply(function(x) {
            if (x %in% c("Description")) {
              tibble::tibble(name = x, value = .[which(x == .) + 1])
            }
          }) %>%
          do.call(rbind, .) %>%
          tibble::as_tibble() %>%
          dplyr::distinct(name, value),
        silent = TRUE)
  
  external_descriptors <-
    try(result[[4]] %>%
          stringr::str_replace_all("\n", "{}") %>%
          stringr::str_split('\\{\\}') %>%
          `[[`(1) %>%
          stringr::str_trim(side = "both") %>%
          tibble::enframe(name = NULL) %>%
          dplyr::filter(value != "") %>%
          dplyr::pull(value) %>%
          lapply(function(x) {
            if (x %in% c("External Descriptors")) {
              tibble::tibble(name = x, value = .[which(x == .) + 1])
            }
          }) %>%
          do.call(rbind, .) %>%
          tibble::as_tibble() %>%
          dplyr::distinct(name, value),
        silent = TRUE)
  
  if (class(compound_info)[1] == "try-error") {
    compound_info <-
      tibble::tibble(
        name = c("SMILES", "InChIKey", "Formula", "Mass"),
        value = rep(NA, 4)
      )
  }
  
  if (class(classification_info)[1] == "try-error") {
    classification_info <-
      tibble::tibble(
        name = c(
          "Kingdom",
          "Superclass",
          "Class",
          "Subclass",
          "Intermediate Tree Nodes",
          "Direct Parent",
          "Alternative Parents",
          "Molecular Framework",
          "Substituents"
        ),
        value = rep(NA, 9)
      )
  }
  
  if (class(description)[1] == "try-error") {
    description <- tibble::tibble(name = "Description",
                                  value = NA)
  }
  
  if (class(external_descriptors)[1] == "try-error") {
    external_descriptors <-
      tibble::tibble(name = "External Descriptors",
                     value = NA)
  }
  
  result <- new(Class = "classyfire")
  result@compound_info <- compound_info
  result@taxonomy_tree <- taxonomy_tree
  result@classification_info <- classification_info
  result@description <- description
  result@external_descriptors <- external_descriptors
  
  return(result)
}


setClass(
  Class = 'classyfire',
  representation = representation(
    compound_info = 'tbl_df',
    taxonomy_tree = 'tbl_df',
    classification_info = 'tbl_df',
    description = 'tbl_df',
    external_descriptors = 'tbl_df'
  )
)



setMethod('show',
          signature = 'classyfire',
          function(object) {
            cat(cli::rule(
              left = crayon::bold('classyfire Object'),
              right = paste0('metflow2 v', utils::packageVersion('metflow2'))
            ), '\n')
            
            cat(crayon::red(
              'Object Size:',
              format(utils::object.size(object), units = 'Kb'),
              '\n',
              '\n'
            ))
            
            cat(crayon::green('Information:'), '\n')
            
            cat('SMILES: ',
                dplyr::pull(object@compound_info, "value")[1],
                '\n')
            cat('InChIKey: ',
                dplyr::pull(object@compound_info, "value")[2],
                '\n')
            cat('Formula: ',
                dplyr::pull(object@compound_info, "value")[3],
                '\n')
            cat('Mass: ', dplyr::pull(object@compound_info, "value")[4], '\n')
            
            
            tree_list <-
              object@taxonomy_tree
            
            tree_df <- data.frame(
              stringsAsFactors = FALSE,
              id = tree_list$name,
              connections = I(c(
                as.list(tree_list$name)[-1], list(character(0))
              ))
            )
            
            tree_df$label <-
              paste0(crayon::bold(tree_df$id),
                     ' : ',
                     cli::col_cyan(tree_list$value))
            
            print(cli::tree(tree_df))
            
          })