From 0ef614107aa6aea3a74ab9454516ae499b2091e2 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 14:33:39 +0000 Subject: [PATCH 01/33] remove function --- R/get_status_code.R | 30 ------------------------------ 1 file changed, 30 deletions(-) delete mode 100644 R/get_status_code.R diff --git a/R/get_status_code.R b/R/get_status_code.R deleted file mode 100644 index 516e585..0000000 --- a/R/get_status_code.R +++ /dev/null @@ -1,30 +0,0 @@ -#' Get Status Code -#' -#' Retrieve the status code of a new submission for entity classification -#' -#' @param query_id a numeric value for the query id -#' @return a list of `query_id` and classification status; either `In progress` or `Done` -#' -#' @export -#' @examples -#' get_status_code(2813259) - -get_status_code <- function(query_id) -{ - if (!is.numeric(query_id)) { - stop(deparse(substitute(query_id)), ' must be a numeric value') - } - - status <- - httr::GET( - paste0( - "http://classyfire.wishartlab.com/queries/", - query = query_id, - "/status.json" - ) - ) %>% - httr::content(., 'text') - - return(list(query_id = query_id, status = status)) - -} From 8f43a6b3477ecc4787c209918802944d25399f1e Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 14:33:51 +0000 Subject: [PATCH 02/33] remove function --- R/submit_classification.R | 46 --------------------------------------- 1 file changed, 46 deletions(-) delete mode 100644 R/submit_classification.R diff --git a/R/submit_classification.R b/R/submit_classification.R deleted file mode 100644 index 63f896d..0000000 --- a/R/submit_classification.R +++ /dev/null @@ -1,46 +0,0 @@ -#' Submit InChI Code for Classification -#' -#' Submit and new entity for classification using the ClassyFire webserver -#' -#' @param query a character string of `InChI Code` or `SMILE` -#' @param label a character string of the query name -#' @param type the label type (`Default = STRUCTURE`) -#' @return if the classification has completed; a `tibble` containing the following; -#' * __Level__ Classification level (kingdom, superclass, class and subclass) -#' * __Classification__ The compound classification -#' * __CHEMONT__ Chemical Ontology Identification code -#' @export -#' @importFrom magrittr "%>%" - -submit_classification <- function(query, label, type = 'STRUCTURE') -{ - params <- list(label = label, - query_input = query, - query_type = type) - - submit <- httr::POST( - "http://classyfire.wishartlab.com/queries", - body = params, - encode = "json", - httr::accept_json(), - httr::add_headers("Content-Type" = "application/json") - ) - - query_id <- - jsonlite::fromJSON(httr::content(submit, 'text')) %>% unlist() %>% as.list() - - - if (get_status_code(as.numeric(query_id$id))$status != 'Done') { - message(crayon::yellow('... classification still in progress', '\n')) - message( - crayon::yellow( - '... use `retrieve_classification` once submission is out of queue' - ) - ) - return(get_status_code(as.numeric(query_id$id))) - - } else{ - classification <- retrieve_classification(query_id$id) - return(classification) - } -} From af72e6c6d2e4b22d2a0ac6c9c424616d465fbd6c Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 14:34:04 +0000 Subject: [PATCH 03/33] remove function --- R/retrieve_classification.R | 33 --------------------------------- 1 file changed, 33 deletions(-) delete mode 100644 R/retrieve_classification.R diff --git a/R/retrieve_classification.R b/R/retrieve_classification.R deleted file mode 100644 index 95850e0..0000000 --- a/R/retrieve_classification.R +++ /dev/null @@ -1,33 +0,0 @@ -#' Retrieve classification results -#' -#' Retrieve classification results from a new submission -#' -#' @param query_id a numeric value for the query id -#' @return a `tibble` containing the following; -#' * __Level__ Classification level (kingdom, superclass, class and subclass) -#' * __Classification__ The compound classification -#' * __CHEMONT__ Chemical Ontology Identification code -#' -#' @export -#' @examples -#' -#' retrieve_classification(2813259) - -retrieve_classification <- function(query_id) -{ - retrieve <- - paste0('http://classyfire.wishartlab.com/queries/', - query_id, - '.json') - - response <- httr::GET(retrieve) - - text_content <- httr::content(response, 'text') - - json_res <- jsonlite::fromJSON(text_content) - - classification <- parse_json_output(json_res$entities) - - return(classification) - -} From c7b811385bf4d9c475810291008e7435e7f22da9 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 14:42:56 +0000 Subject: [PATCH 04/33] remove docs --- man/get_status_code.Rd | 20 -------------------- man/retrieve_classification.Rd | 26 -------------------------- man/submit_classification.Rd | 26 -------------------------- 3 files changed, 72 deletions(-) delete mode 100644 man/get_status_code.Rd delete mode 100644 man/retrieve_classification.Rd delete mode 100644 man/submit_classification.Rd diff --git a/man/get_status_code.Rd b/man/get_status_code.Rd deleted file mode 100644 index 73f8b05..0000000 --- a/man/get_status_code.Rd +++ /dev/null @@ -1,20 +0,0 @@ -% Generated by roxygen2: do not edit by hand -% Please edit documentation in R/get_status_code.R -\name{get_status_code} -\alias{get_status_code} -\title{Get Status Code} -\usage{ -get_status_code(query_id) -} -\arguments{ -\item{query_id}{a numeric value for the query id} -} -\value{ -a list of \code{query_id} and classification status; either \code{In progress} or \code{Done} -} -\description{ -Retrieve the status code of a new submission for entity classification -} -\examples{ -get_status_code(2813259) -} diff --git a/man/retrieve_classification.Rd b/man/retrieve_classification.Rd deleted file mode 100644 index c528ba0..0000000 --- a/man/retrieve_classification.Rd +++ /dev/null @@ -1,26 +0,0 @@ -% Generated by roxygen2: do not edit by hand -% Please edit documentation in R/retrieve_classification.R -\name{retrieve_classification} -\alias{retrieve_classification} -\title{Retrieve classification results} -\usage{ -retrieve_classification(query_id) -} -\arguments{ -\item{query_id}{a numeric value for the query id} -} -\value{ -a \code{tibble} containing the following; -\itemize{ -\item \strong{Level} Classification level (kingdom, superclass, class and subclass) -\item \strong{Classification} The compound classification -\item \strong{CHEMONT} Chemical Ontology Identification code -} -} -\description{ -Retrieve classification results from a new submission -} -\examples{ - -retrieve_classification(2813259) -} diff --git a/man/submit_classification.Rd b/man/submit_classification.Rd deleted file mode 100644 index 8e2066f..0000000 --- a/man/submit_classification.Rd +++ /dev/null @@ -1,26 +0,0 @@ -% Generated by roxygen2: do not edit by hand -% Please edit documentation in R/submit_classification.R -\name{submit_classification} -\alias{submit_classification} -\title{Submit InChI Code for Classification} -\usage{ -submit_classification(query, label, type = "STRUCTURE") -} -\arguments{ -\item{query}{a character string of \code{InChI Code} or \code{SMILE}} - -\item{label}{a character string of the query name} - -\item{type}{the label type (\code{Default = STRUCTURE})} -} -\value{ -if the classification has completed; a \code{tibble} containing the following; -\itemize{ -\item \strong{Level} Classification level (kingdom, superclass, class and subclass) -\item \strong{Classification} The compound classification -\item \strong{CHEMONT} Chemical Ontology Identification code -} -} -\description{ -Submit and new entity for classification using the ClassyFire webserver -} From f2f7bff5977a0c00786d8df601d1e9044c434319 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 14:43:14 +0000 Subject: [PATCH 05/33] update exports after removing POST functions --- NAMESPACE | 4 ---- 1 file changed, 4 deletions(-) diff --git a/NAMESPACE b/NAMESPACE index 154c10f..5ff4267 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -1,8 +1,4 @@ # Generated by roxygen2: do not edit by hand export(entity_classification) -export(get_status_code) -export(retrieve_classification) -export(submit_classification) -importFrom(magrittr,"%>%") importFrom(utils,globalVariables) From ee86332b192873cbbecfa9cb6b5ce26957f48606 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 14:43:38 +0000 Subject: [PATCH 06/33] update DESCRIPTION --- DESCRIPTION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/DESCRIPTION b/DESCRIPTION index f455857..890ce8b 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -25,5 +25,5 @@ Encoding: UTF-8 LazyData: true URL: https://github.com/wilsontom/classyfireR BugReports: https://github.com/wilsontom/classyfireR/issues -RoxygenNote: 6.1.0 +RoxygenNote: 6.1.1 Roxygen: list(markdown = TRUE) From 4ef9a8216760291d73dcfff250e2583b6cfb33c5 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 16:48:31 +0000 Subject: [PATCH 07/33] remove redundant tests --- tests/testthat/test-submission.R | 19 ------------------- 1 file changed, 19 deletions(-) delete mode 100644 tests/testthat/test-submission.R diff --git a/tests/testthat/test-submission.R b/tests/testthat/test-submission.R deleted file mode 100644 index e91fb0b..0000000 --- a/tests/testthat/test-submission.R +++ /dev/null @@ -1,19 +0,0 @@ -context('new-submission') - -test_that('submit-classification', { - expect_true(is.list(get_status_code(2813259))) - expect_true(length(get_status_code(2813259)) == 2) - - inchi <- - 'InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1' - - inchi_sub <- - submit_classification(query = inchi, - label = 'package_test', - type = 'STRUCTURE') - - if(!dplyr::is.tbl(inchi_sub)){ - expect_true(dplyr::is.tbl(retrieve_classification(inchi_sub$query_id))) - } -}) - From 6af9f8a3d70be8598738db0dfe1a313741c07195 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 16:48:57 +0000 Subject: [PATCH 08/33] reformat for pkgdown --- NEWS.md | 19 ++++++++----------- 1 file changed, 8 insertions(+), 11 deletions(-) diff --git a/NEWS.md b/NEWS.md index 3359d28..562e03f 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,16 +1,13 @@ -### NEWS +# v0.1.2 -#### v0.1.2 +* Fix unit test to catch when server is unresponsive. This will fix intermittent CRAN check fails -- Fix unit test to catch when server is unresponsive. This will fix intermittent CRAN check fails +# v0.1.1 -#### v0.1.1 +* Add more detailed examples ready for CRAN submission -- Add more detailed examples ready for CRAN submission +# V0.1.0 -#### V0.1.0 - - -- Low level access to the ClassyFire RESTful API -- Retrieve existing classifications using InChI Keys -- Submit new classifications to the server using InChI Codes and retrieve the results +* Low level access to the ClassyFire RESTful API +* Retrieve existing classifications using InChI Keys +* Submit new classifications to the server using InChI Codes and retrieve the results From 5734064f74574bf4a158888e2c5c6d00c79a2d0c Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 16:50:58 +0000 Subject: [PATCH 09/33] remove POST examples from README --- README.md | 45 --------------------------------------------- 1 file changed, 45 deletions(-) diff --git a/README.md b/README.md index 16bdadd..e3a19ee 100644 --- a/README.md +++ b/README.md @@ -118,51 +118,6 @@ classification_df <- data.frame(InChIKey = rownames(spread_tibble), ``` -### New Classification - -__For compounds which do not already have an available entity classification; a new classification can be generated by submitting the InChI code to the ClassyFire Server using a POST request__. - -```R -> new_compound <- 'InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1' - -> new_submission <- submit_classification(new_compound, label = 'test', type = 'STRUCTURE') - -Classification still in progress - -Use `retrieve_classification` once submission is out of queue - -> new_submission -query_id -[1] 2815613 - -$status -[1] "In Queue" - - -# wait a few seconds - -> get_status_code(new_submission$query_id) -$query_id -[1] 2815613 - -$status -[1] "Done" - -# then retrieve the results - -> classification_result <- retrieve_classification(new_submission$query_id) - -> classification_result - -# A tibble: 4 x 3 - Level Classification CHEMONT - -1 kingdom Organic compounds CHEMONTID:0000000 -2 superclass Organic acids and derivatives CHEMONTID:0000264 -3 class Carboxylic acids and derivatives CHEMONTID:0000265 -4 subclass Amino acids, peptides, and analogues CHEMONTID:0000013 -``` - ### Acknowledgements If you use `classyfireR` you should cite the [ClassyFire](https://jcheminf.springeropen.com/articles/10.1186/s13321-016-0174-y) publication From 67073121bbc3e28c6b6b9a786462ab42ace6d5e4 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 17:05:48 +0000 Subject: [PATCH 10/33] re-build pkgdown --- docs/index.html | 45 +------------ docs/news/index.html | 133 ++++++++++++++++++++++++++++++++++++++ docs/reference/index.html | 18 ------ docs/sitemap.xml | 9 --- 4 files changed, 134 insertions(+), 71 deletions(-) create mode 100644 docs/news/index.html diff --git a/docs/index.html b/docs/index.html index 61d707a..ed7ed65 100644 --- a/docs/index.html +++ b/docs/index.html @@ -81,7 +81,7 @@

classyfireR can be installed from CRAN using;

install.packages('classyfireR')

Or from GitHub using the remotes package

-
remotes::install_github('wilsontom/classyfireR')
+
remotes::install_github('wilsontom/classyfireR')
  • Entity Classification
  • New Classification
    • @@ -175,49 +175,6 @@

    5 Steroids and steroid derivatives Estrane steroids 6 Hydroxy acids and derivatives Beta hydroxy acids and derivatives -
    -

    -New Classification

    -

    For compounds which do not already have an available entity classification; a new classification can be generated by submitting the InChI code to the ClassyFire Server using a POST request.

    -
    > new_compound <- 'InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1'
-
-> new_submission <- submit_classification(new_compound, label = 'test', type = 'STRUCTURE')
-
-Classification still in progress
-
-Use `retrieve_classification` once submission is out of queue
-
-> new_submission
-query_id
-[1] 2815613
-
-$status
-[1] "In Queue"
-
-
-# wait a few seconds
-
-> get_status_code(new_submission$query_id)
-$query_id
-[1] 2815613
-
-$status
-[1] "Done"
-
-# then retrieve the results
-
-> classification_result <- retrieve_classification(new_submission$query_id)
-
-> classification_result
-
-# A tibble: 4 x 3
-  Level      Classification                       CHEMONT          
-  <chr>      <chr>                                <chr>            
-1 kingdom    Organic compounds                    CHEMONTID:0000000
-2 superclass Organic acids and derivatives        CHEMONTID:0000264
-3 class      Carboxylic acids and derivatives     CHEMONTID:0000265
-4 subclass   Amino acids, peptides, and analogues CHEMONTID:0000013
    -

    Acknowledgements

    diff --git a/docs/news/index.html b/docs/news/index.html new file mode 100644 index 0000000..3d67ae2 --- /dev/null +++ b/docs/news/index.html @@ -0,0 +1,133 @@ + + + + + + + + +Changelog • classyfireR + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
    +
    + + + +
    + +
    +
    +
    +

    Changelog

    + Source: NEWS.md +
    + +
    + + + +
    + +
    +
    +

    Developed by Tom Wilson.

    +
    + +
    +

    Site built with pkgdown 1.3.0.

    +
    +
    +
    + + + + + + diff --git a/docs/reference/index.html b/docs/reference/index.html index 4570d1a..c9a1763 100644 --- a/docs/reference/index.html +++ b/docs/reference/index.html @@ -123,24 +123,6 @@

    entity_classification()

    Entity Classification

    - - - -

    get_status_code()

    - -

    Get Status Code

    - - - -

    retrieve_classification()

    - -

    Retrieve classification results

    - - - -

    submit_classification()

    - -

    Submit InChI Code for Classification

    diff --git a/docs/sitemap.xml b/docs/sitemap.xml index 9461b28..507ab8e 100644 --- a/docs/sitemap.xml +++ b/docs/sitemap.xml @@ -6,16 +6,7 @@ https://wilsontom.github.io/classyfireR//reference/entity_classification.html - - https://wilsontom.github.io/classyfireR//reference/get_status_code.html - https://wilsontom.github.io/classyfireR//reference/parse_json_output.html - - https://wilsontom.github.io/classyfireR//reference/retrieve_classification.html - - - https://wilsontom.github.io/classyfireR//reference/submit_classification.html - From d83001c8b0a7a7d70d603a17d30dac38f5847eb0 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 21:03:32 +0000 Subject: [PATCH 11/33] rename function --- R/get_classification.R | 81 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 81 insertions(+) create mode 100644 R/get_classification.R diff --git a/R/get_classification.R b/R/get_classification.R new file mode 100644 index 0000000..c3bdb0b --- /dev/null +++ b/R/get_classification.R @@ -0,0 +1,81 @@ +#' Get Entity Classification +#' +#' Retrieve entity classification from `http://classyfire.wishartlab.com/entities/' +#' +#' +#' @param inchi_key a character string of a valid InChIKey +#' @return a `tibble` containing the following; +#' * __Level__ Classification level (kingdom, superclass, class and subclass) +#' * __Classification__ The compound classification +#' * __CHEMONT__ Chemical Ontology Identification code +#' +#' @examples +#' +#' # Valid InChI key where all four classification levels are available +#' get_classification('BRMWTNUJHUMWMS-LURJTMIESA-N') +#' +#' # Valid InChI key where only three classification levels are available +#' get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N') +#' +#' # Invalid InChI key +#' get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-B') +#' +#' +#' # Using `dplyr` a vector of InChI Keys can be submitted and easily parsed +#' library(dplyr) +#' library(purrr) +#' library(tidyr) +#' +#' keys <- c( +#' 'BRMWTNUJHUMWMS-LURJTMIESA-N', +#' 'XFNJVJPLKCPIBV-UHFFFAOYSA-N', +#' 'TYEYBOSBBBHJIV-UHFFFAOYSA-N', +#' 'AFENDNXGAFYKQO-UHFFFAOYSA-N', +#' 'WHEUWNKSCXYKBU-QPWUGHHJSA-N', +#' 'WHBMMWSBFZVSSR-GSVOUGTGSA-N') +#' +#' classification_list <- map(keys, get_classification) +#' +#' classification_list <- map(classification_list, ~{select(.,-CHEMONT)}) +#' +#' spread_tibble <- purrr:::map(classification_list, ~{ +#' spread(., Level, Classification) +#' }) %>% bind_rows() %>% data.frame() +#' +#' rownames(spread_tibble) <- keys +#' +#' classification_df <- data.frame(InChIKey = rownames(spread_tibble), +#' Kingdom = spread_tibble$kingdom, +#' SuperClass = spread_tibble$superclass, +#' Class = spread_tibble$class, +#' SubClass = spread_tibble$subclass) +#' +#' print(classification_df) +#' +#' +#' +#' @export +get_classification <- function(inchi_key) +{ + entity_url <- 'http://classyfire.wishartlab.com/entities/' + + entity_query <- paste0(entity_url, inchi_key, '.json') + + response <- httr::GET(entity_query) + + if (response$status_code == 404) { + message(crayon::red(clisymbols::symbol$cross, inchi_key)) + } + + if (response$status_code == 200) { + message(crayon::green(clisymbols::symbol$tick, inchi_key)) + text_content <- httr::content(response, 'text') + + json_res <- jsonlite::fromJSON(text_content) + + classification <- parse_json_output(json_res) + + + return(classification) + } +} From e2c7e61a336ecd45afda88fa50b1622ec7889c9e Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 21:03:58 +0000 Subject: [PATCH 12/33] update docs --- NAMESPACE | 2 +- ...y_classification.Rd => get_classification.Rd} | 16 ++++++++-------- 2 files changed, 9 insertions(+), 9 deletions(-) rename man/{entity_classification.Rd => get_classification.Rd} (83%) diff --git a/NAMESPACE b/NAMESPACE index 5ff4267..4a48b40 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -1,4 +1,4 @@ # Generated by roxygen2: do not edit by hand -export(entity_classification) +export(get_classification) importFrom(utils,globalVariables) diff --git a/man/entity_classification.Rd b/man/get_classification.Rd similarity index 83% rename from man/entity_classification.Rd rename to man/get_classification.Rd index fdd6390..f66231e 100644 --- a/man/entity_classification.Rd +++ b/man/get_classification.Rd @@ -1,10 +1,10 @@ % Generated by roxygen2: do not edit by hand % Please edit documentation in R/entity_classification.R -\name{entity_classification} -\alias{entity_classification} -\title{Entity Classification} +\name{get_classification} +\alias{get_classification} +\title{Get Entity Classification} \usage{ -entity_classification(inchi_key) +get_classification(inchi_key) } \arguments{ \item{inchi_key}{a character string of a valid InChIKey} @@ -23,13 +23,13 @@ Retrieve entity classification from `http://classyfire.wishartlab.com/entities/' \examples{ # Valid InChI key where all four classification levels are available -entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-N') +get_classification('BRMWTNUJHUMWMS-LURJTMIESA-N') # Valid InChI key where only three classification levels are available -entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N') +get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N') # Invalid InChI key -entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-B') +get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-B') # Using `dplyr` a vector of InChI Keys can be submitted and easily parsed @@ -45,7 +45,7 @@ entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-B') 'WHEUWNKSCXYKBU-QPWUGHHJSA-N', 'WHBMMWSBFZVSSR-GSVOUGTGSA-N') - classification_list <- map(keys, entity_classification) + classification_list <- map(keys, get_classification) classification_list <- map(classification_list, ~{select(.,-CHEMONT)}) From 436ced75634c760135709d1b6986e7afb78705c7 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 21:04:15 +0000 Subject: [PATCH 13/33] clean --- R/entity_classification.R | 81 --------------------------------------- 1 file changed, 81 deletions(-) delete mode 100644 R/entity_classification.R diff --git a/R/entity_classification.R b/R/entity_classification.R deleted file mode 100644 index 6b69a35..0000000 --- a/R/entity_classification.R +++ /dev/null @@ -1,81 +0,0 @@ -#' Entity Classification -#' -#' Retrieve entity classification from `http://classyfire.wishartlab.com/entities/' -#' -#' -#' @param inchi_key a character string of a valid InChIKey -#' @return a `tibble` containing the following; -#' * __Level__ Classification level (kingdom, superclass, class and subclass) -#' * __Classification__ The compound classification -#' * __CHEMONT__ Chemical Ontology Identification code -#' -#' @examples -#' -#' # Valid InChI key where all four classification levels are available -#' entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-N') -#' -#' # Valid InChI key where only three classification levels are available -#' entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N') -#' -#' # Invalid InChI key -#' entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-B') -#' -#' -#' # Using `dplyr` a vector of InChI Keys can be submitted and easily parsed -#' library(dplyr) -#' library(purrr) -#' library(tidyr) -#' -#' keys <- c( -#' 'BRMWTNUJHUMWMS-LURJTMIESA-N', -#' 'XFNJVJPLKCPIBV-UHFFFAOYSA-N', -#' 'TYEYBOSBBBHJIV-UHFFFAOYSA-N', -#' 'AFENDNXGAFYKQO-UHFFFAOYSA-N', -#' 'WHEUWNKSCXYKBU-QPWUGHHJSA-N', -#' 'WHBMMWSBFZVSSR-GSVOUGTGSA-N') -#' -#' classification_list <- map(keys, entity_classification) -#' -#' classification_list <- map(classification_list, ~{select(.,-CHEMONT)}) -#' -#' spread_tibble <- purrr:::map(classification_list, ~{ -#' spread(., Level, Classification) -#' }) %>% bind_rows() %>% data.frame() -#' -#' rownames(spread_tibble) <- keys -#' -#' classification_df <- data.frame(InChIKey = rownames(spread_tibble), -#' Kingdom = spread_tibble$kingdom, -#' SuperClass = spread_tibble$superclass, -#' Class = spread_tibble$class, -#' SubClass = spread_tibble$subclass) -#' -#' print(classification_df) -#' -#' -#' -#' @export -entity_classification <- function(inchi_key) -{ - entity_url <- 'http://classyfire.wishartlab.com/entities/' - - entity_query <- paste0(entity_url, inchi_key, '.json') - - response <- httr::GET(entity_query) - - if (response$status_code == 404) { - message(crayon::red(clisymbols::symbol$cross, inchi_key)) - } - - if (response$status_code == 200) { - message(crayon::green(clisymbols::symbol$tick, inchi_key)) - text_content <- httr::content(response, 'text') - - json_res <- jsonlite::fromJSON(text_content) - - classification <- parse_json_output(json_res) - - - return(classification) - } -} From 3c1a0a9877976bffda2e203aae94c039efb62428 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 21:09:03 +0000 Subject: [PATCH 14/33] version bump --- DESCRIPTION | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/DESCRIPTION b/DESCRIPTION index 890ce8b..8f9549b 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,8 +1,8 @@ Package: classyfireR Type: Package Title: R Interface to the ClassyFire RESTful API -Version: 0.1.2 -Date: 2018-12-06 +Version: 0.2.0 +Date: 2019-02-18 Authors@R: c( person("Tom", "Wilson", , "tpw2@aber.ac.uk", c("aut", "cre"))) Description: Access to the ClassyFire RESTful API . Retrieve existing entity classifications and submit new entities for classification. From f80b7101da9319e55f9c43095941056e5760715d Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 21:09:13 +0000 Subject: [PATCH 15/33] update news --- NEWS.md | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/NEWS.md b/NEWS.md index 562e03f..10b5cc8 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,13 +1,21 @@ +# v0.2.0 + +* Remove POST submission functions. ClassyFire database is now extensive enough that new submission are rarely needed. This will prevent the intermitent failing of checks on CRAN aswell. +* Add `pkgdown` website for docs + # v0.1.2 + * Fix unit test to catch when server is unresponsive. This will fix intermittent CRAN check fails # v0.1.1 + * Add more detailed examples ready for CRAN submission # V0.1.0 + * Low level access to the ClassyFire RESTful API * Retrieve existing classifications using InChI Keys * Submit new classifications to the server using InChI Codes and retrieve the results From 8e37e9caff49b9df750a75b07c2a987520b63470 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 18 Feb 2019 21:15:55 +0000 Subject: [PATCH 16/33] update tests --- tests/testthat/test-classification.R | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/tests/testthat/test-classification.R b/tests/testthat/test-classification.R index 7adb0ed..cde4f24 100644 --- a/tests/testthat/test-classification.R +++ b/tests/testthat/test-classification.R @@ -1,18 +1,18 @@ context('entity-classification') test_that('entity-classification', { - expect_true(dplyr::is.tbl(entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-N'))) + expect_true(dplyr::is.tbl(get_classification('BRMWTNUJHUMWMS-LURJTMIESA-N'))) - expect_true(dplyr::is.tbl(entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N'))) + expect_true(dplyr::is.tbl(get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N'))) - expect_true(nrow(entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')) == 4) - expect_true(nrow(entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N')) == 4) + expect_true(nrow(get_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')) == 4) + expect_true(nrow(get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N')) == 4) - expect_true(ncol(entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')) == 3) + expect_true(ncol(get_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')) == 3) - expect_true(ncol(entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N')) == 3) + expect_true(ncol(get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N')) == 3) - expect_true(is.null(entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-B'))) + expect_true(is.null(get_classification('BRMWTNUJHUMWMS-LURJTMIESA-B'))) }) From 1710ce8fb3606ce23d3a4e1bb67355244e9684bf Mon Sep 17 00:00:00 2001 From: jasenfinch Date: Sun, 24 Feb 2019 23:46:07 +0000 Subject: [PATCH 17/33] entity_classification now returns all classification levels --- .Rbuildignore | 1 + DESCRIPTION | 9 +++--- NAMESPACE | 6 ++++ R/classyfireR.R | 2 ++ R/internals.R | 43 +++++++++++++++++----------- classyfireR.Rproj | 1 + tests/testthat/test-classification.R | 4 +-- 7 files changed, 44 insertions(+), 22 deletions(-) create mode 100644 R/classyfireR.R diff --git a/.Rbuildignore b/.Rbuildignore index 454c81e..5a61f56 100644 --- a/.Rbuildignore +++ b/.Rbuildignore @@ -7,3 +7,4 @@ README.md cran-comments.md NOTES.md cran_submission/ +_pkgdown.yml diff --git a/DESCRIPTION b/DESCRIPTION index f455857..3a65103 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -13,17 +13,18 @@ Imports: jsonlite, tibble, crayon, - clisymbols + clisymbols, + purrr, + dplyr, + stringr Suggests: testthat, covr, - dplyr, - purrr, tidyr License: GPL (>= 3) Encoding: UTF-8 LazyData: true URL: https://github.com/wilsontom/classyfireR BugReports: https://github.com/wilsontom/classyfireR/issues -RoxygenNote: 6.1.0 +RoxygenNote: 6.1.1 Roxygen: list(markdown = TRUE) diff --git a/NAMESPACE b/NAMESPACE index 154c10f..faf0627 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -4,5 +4,11 @@ export(entity_classification) export(get_status_code) export(retrieve_classification) export(submit_classification) +importFrom(dplyr,bind_rows) +importFrom(dplyr,filter) importFrom(magrittr,"%>%") +importFrom(purrr,map) +importFrom(purrr,map_chr) +importFrom(stringr,str_c) +importFrom(tibble,tibble) importFrom(utils,globalVariables) diff --git a/R/classyfireR.R b/R/classyfireR.R new file mode 100644 index 0000000..98dbed8 --- /dev/null +++ b/R/classyfireR.R @@ -0,0 +1,2 @@ + +globalVariables(c('Level','Classification')) diff --git a/R/internals.R b/R/internals.R index 55f11f4..fd46fb8 100644 --- a/R/internals.R +++ b/R/internals.R @@ -8,6 +8,10 @@ #' * __Classification__ The compound classification #' * __CHEMONT__ Chemical Ontology Identification code #' @keywords internal +#' @importFrom dplyr bind_rows filter +#' @importFrom purrr map map_chr +#' @importFrom stringr str_c +#' @importFrom tibble tibble parse_json_output <- function(json_res) { @@ -16,27 +20,34 @@ parse_json_output <- function(json_res) kingdom = json_res[['kingdom']], superclass = json_res[['superclass']], class = json_res[['class']], - subclass = json_res[['subclass']] + subclass = json_res[['subclass']], + intermediate_nodes = json_res[['intermediate_nodes']], + direct_parent = json_res[['direct_parent']] ) - len <- lapply(list_output, length) %>% unlist() + if (length(list_output$intermediate_nodes) == 0) { + list_output$intermediate_nodes <- NULL + } - class_tibble <- - tibble::tibble(Level = names(len), - Classification = 'NA', - CHEMONT = 'NA') + list_output <- list_output[!sapply(list_output,is.null)] - for (i in seq_along(len)) { - if (len[[i]] == 4) { - class_tibble[i, 'Classification'] <- list_output[[i]]$name - class_tibble[i, 'CHEMONT'] <- list_output[[i]]$chemont_id - } else{ - class_tibble[i, 'Classification'] <- NA - class_tibble[i, 'CHEMONT'] <- NA - } - } + class_tibble <- map(1:length(list_output),~{ + l <- list_output[[.]] + tibble( + Level = names(list_output)[.], + Classification = l$name, + CHEMONT = l$chemont_id + ) + }) %>% + bind_rows() %>% + filter(!duplicated(Classification)) + nIntermediate <- class_tibble %>% + filter(Level == 'intermediate_nodes') %>% + nrow() - return(class_tibble) + class_tibble$Level[class_tibble$Level == 'intermediate_nodes'] <- map_chr(5:(5 + (nIntermediate - 1)),~{str_c('level ',.)}) + class_tibble$Level[class_tibble$Level == 'direct_parent'] <- str_c('level ',5 + nIntermediate) + return(class_tibble) } diff --git a/classyfireR.Rproj b/classyfireR.Rproj index 497f8bf..270314b 100644 --- a/classyfireR.Rproj +++ b/classyfireR.Rproj @@ -18,3 +18,4 @@ StripTrailingWhitespace: Yes BuildType: Package PackageUseDevtools: Yes PackageInstallArgs: --no-multiarch --with-keep.source +PackageRoxygenize: rd,collate,namespace diff --git a/tests/testthat/test-classification.R b/tests/testthat/test-classification.R index 7adb0ed..5d7f8e7 100644 --- a/tests/testthat/test-classification.R +++ b/tests/testthat/test-classification.R @@ -5,8 +5,8 @@ test_that('entity-classification', { expect_true(dplyr::is.tbl(entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N'))) - expect_true(nrow(entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')) == 4) - expect_true(nrow(entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N')) == 4) + expect_true(nrow(entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')) == 7) + expect_true(nrow(entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N')) == 3) expect_true(ncol(entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')) == 3) From a938cec494a1d93f44852832c2a555c022d11cb6 Mon Sep 17 00:00:00 2001 From: jasenfinch Date: Mon, 25 Feb 2019 00:20:33 +0000 Subject: [PATCH 18/33] fixed checks --- NAMESPACE | 1 + R/internals.R | 1 + tests/testthat/test-classification.R | 4 ++-- 3 files changed, 4 insertions(+), 2 deletions(-) diff --git a/NAMESPACE b/NAMESPACE index 1504afc..151fd4f 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -3,6 +3,7 @@ export(get_classification) importFrom(dplyr,bind_rows) importFrom(dplyr,filter) +importFrom(magrittr,"%>%") importFrom(purrr,map) importFrom(purrr,map_chr) importFrom(stringr,str_c) diff --git a/R/internals.R b/R/internals.R index fd46fb8..1aa15b5 100644 --- a/R/internals.R +++ b/R/internals.R @@ -12,6 +12,7 @@ #' @importFrom purrr map map_chr #' @importFrom stringr str_c #' @importFrom tibble tibble +#' @importFrom magrittr %>% parse_json_output <- function(json_res) { diff --git a/tests/testthat/test-classification.R b/tests/testthat/test-classification.R index ea3970f..6282589 100644 --- a/tests/testthat/test-classification.R +++ b/tests/testthat/test-classification.R @@ -5,8 +5,8 @@ test_that('entity-classification', { expect_true(dplyr::is.tbl(get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N'))) - expect_true(nrow(entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')) == 7) - expect_true(nrow(entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N')) == 3) + expect_true(nrow(get_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')) == 7) + expect_true(nrow(get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N')) == 3) expect_true(ncol(get_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')) == 3) From 5e78b52c142261922ec496592d97e2f3eed0b413 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 12:06:46 +0000 Subject: [PATCH 19/33] update Rbuildignore --- .Rbuildignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.Rbuildignore b/.Rbuildignore index 5a61f56..981dd79 100644 --- a/.Rbuildignore +++ b/.Rbuildignore @@ -8,3 +8,4 @@ cran-comments.md NOTES.md cran_submission/ _pkgdown.yml +README_examples.R From 57c17b4b4774148c4a49f0022c8a28a5c2b05b90 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 12:06:57 +0000 Subject: [PATCH 20/33] update gitignore --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 89d7033..ff2121e 100644 --- a/.gitignore +++ b/.gitignore @@ -1,2 +1,3 @@ .Rproj.user cran_submission/ +README_examples.R From 490b130732d4013992df6a492788d0f7f079e516 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 12:07:05 +0000 Subject: [PATCH 21/33] package updates --- NEWS.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/NEWS.md b/NEWS.md index 10b5cc8..be7e06e 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,7 +1,10 @@ # v0.2.0 + * Remove POST submission functions. ClassyFire database is now extensive enough that new submission are rarely needed. This will prevent the intermitent failing of checks on CRAN aswell. * Add `pkgdown` website for docs +* `entity_classification` renamed to `get_classification` +* All available classificatons now returned # v0.1.2 From bb0fcc3476b4ec9b1aeaa209bd1b307fb0b74525 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 12:07:20 +0000 Subject: [PATCH 22/33] update examples --- README.md | 58 ++++++++++++++++++++++++++++--------------------------- 1 file changed, 30 insertions(+), 28 deletions(-) diff --git a/README.md b/README.md index e3a19ee..617ae77 100644 --- a/README.md +++ b/README.md @@ -19,29 +19,31 @@ Or from GitHub using the `remotes` package remotes::install_github('wilsontom/classyfireR') ``` -* [Entity Classification](#entity-classification) -* [New Classification](#new-classification) +* [Get Classification](get-classification) * [Acknowledgements](#acknowledgements) -### Entity Classification +### Get Classification -__For retrieval of classifications already available; a InChI Key is supplied to the `entity_classification` function.__ +__For retrieval of classifications already available; a InChI Key is supplied to the `get_classification` function.__ ```R library(classyfireR) > inchi_keys <- c('BRMWTNUJHUMWMS-LURJTMIESA-N', 'MDHYEMXUFSJLGV-UHFFFAOYSA-N') -> entity_classification(inchi_keys[1]) +> get_classification(inchi_keys[1]) ✔ classification retrieved -# A tibble: 4 x 3 +# A tibble: 7 x 3 Level Classification CHEMONT 1 kingdom Organic compounds CHEMONTID:0000000 2 superclass Organic acids and derivatives CHEMONTID:0000264 3 class Carboxylic acids and derivatives CHEMONTID:0000265 4 subclass Amino acids, peptides, and analogues CHEMONTID:0000013 +5 level 5 Amino acids and derivatives CHEMONTID:0000347 +6 level 6 Alpha amino acids and derivatives CHEMONTID:0000060 +7 level 7 Histidine and derivatives CHEMONTID:0004311 ``` __Using the `tidyverse` a vector of InChI Keys can be submitted and easily extracted.__ @@ -58,7 +60,7 @@ __Using the `tidyverse` a vector of InChI Keys can be submitted and easily extra 'WHBMMWSBFZVSSR-GSVOUGTGSA-N' ) -> classification_list <- map(keys, entity_classification) +> classification_list <- map(keys, get_classification) > classification_tibble <- map2(classification_list, keys, ~ { @@ -93,27 +95,27 @@ spread_tibble <- purrr:::map(classification_list, ~{ rownames(spread_tibble) <- keys -classification_df <- data.frame(InChIKey = rownames(spread_tibble), - Kingdom = spread_tibble$kingdom, - SuperClass = spread_tibble$superclass, - Class = spread_tibble$class, - SubClass = spread_tibble$subclass) - -> classification_df - InChIKey Kingdom SuperClass -1 BRMWTNUJHUMWMS-LURJTMIESA-N Organic compounds Organic acids and derivatives -2 XFNJVJPLKCPIBV-UHFFFAOYSA-N Organic compounds Organic nitrogen compounds -3 TYEYBOSBBBHJIV-UHFFFAOYSA-N Organic compounds Organic acids and derivatives -4 AFENDNXGAFYKQO-UHFFFAOYSA-N Organic compounds Organic acids and derivatives -5 WHEUWNKSCXYKBU-QPWUGHHJSA-N Organic compounds Lipids and lipid-like molecules -6 WHBMMWSBFZVSSR-GSVOUGTGSA-N Organic compounds Organic acids and derivatives - Class SubClass -1 Carboxylic acids and derivatives Amino acids, peptides, and analogues -2 Organonitrogen compounds Amines -3 Keto acids and derivatives Short-chain keto acids and derivatives -4 Hydroxy acids and derivatives Alpha hydroxy acids and derivatives -5 Steroids and steroid derivatives Estrane steroids -6 Hydroxy acids and derivatives Beta hydroxy acids and derivatives +classification_tibble <- tibble( + InChIKey = rownames(spread_tibble), + Kingdom = spread_tibble$kingdom, + SuperClass = spread_tibble$superclass, + Class = spread_tibble$class, + SubClass = spread_tibble$subclass, + Level5 = spread_tibble$level.5, + Level6 = spread_tibble$level.6, + Level7 = spread_tibble$level.7 +) + + +> classification_tibble + InChIKey Kingdom SuperClass Class SubClass Level5 Level6 Level7 + +1 BRMWTNUJHUMWM… Organic c… Organic acids a… Carboxylic … Amino acids, pe… Amino acid… Alpha amino … Histidine … +2 XFNJVJPLKCPIB… Organic c… Organic nitroge… Organonitro… Amines Primary am… Monoalkylami… NA +3 TYEYBOSBBBHJI… Organic c… Organic acids a… Keto acids … Short-chain ket… NA NA NA +4 AFENDNXGAFYKQ… Organic c… Organic acids a… Hydroxy aci… Alpha hydroxy a… NA NA NA +5 WHEUWNKSCXYKB… Organic c… Lipids and lipi… Steroids an… Estrane steroids Estrogens … NA NA +6 WHBMMWSBFZVSS… Organic c… Organic acids a… Hydroxy aci… Beta hydroxy ac… NA NA NA ``` From 603ae27ecc1f23188d6b1f146851f0e3f65781b6 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 13:15:30 +0000 Subject: [PATCH 23/33] add README as Rmd for pkgdown --- README.Rmd | 128 +++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 128 insertions(+) create mode 100644 README.Rmd diff --git a/README.Rmd b/README.Rmd new file mode 100644 index 0000000..7b7f8d2 --- /dev/null +++ b/README.Rmd @@ -0,0 +1,128 @@ +# classyfireR +[![Project Status: Active - The project has reached a stable, usable state and is being actively developed.](http://www.repostatus.org/badges/latest/active.svg)](http://www.repostatus.org/#active) +[![Build Status](https://travis-ci.org/wilsontom/classyfireR.svg?branch=master)](https://travis-ci.org/wilsontom/classyfireR) [![Build status](https://ci.appveyor.com/api/projects/status/ua94fiotdmc0ssq5/branch/master?svg=true)](https://ci.appveyor.com/project/wilsontom/classyfirer/branch/master) [![codecov](https://codecov.io/gh/wilsontom/classyfireR/branch/master/graph/badge.svg)](https://codecov.io/gh/wilsontom/classyfireR) ![License](https://img.shields.io/badge/license-GNU%20GPL%20v3.0-blue.svg "GNU GPL v3.0") [![DOI](https://zenodo.org/badge/118162964.svg)](https://zenodo.org/badge/latestdoi/118162964) + +[![CRAN](https://www.r-pkg.org/badges/version/classyfireR)](https://cran.r-project.org/web/packages/classyfireR/index.html) ![total downloads](https://cranlogs.r-pkg.org/badges/grand-total/classyfireR?color=red) + + +### Installation & Usage +`classyfireR` can be installed from CRAN using; + +```R +install.packages('classyfireR') +``` + +Or from GitHub using the `remotes` package + +```R +remotes::install_github('wilsontom/classyfireR') +``` + +* [Get Classification](get-classification) +* [Acknowledgements](#acknowledgements) + +### Get Classification + +__For retrieval of classifications already available; a InChI Key is supplied to the `get_classification` function.__ + +```R +library(classyfireR) + +> inchi_keys <- c('BRMWTNUJHUMWMS-LURJTMIESA-N', 'MDHYEMXUFSJLGV-UHFFFAOYSA-N') + +> get_classification(inchi_keys[1]) + +✔ classification retrieved +# A tibble: 7 x 3 + Level Classification CHEMONT + +1 kingdom Organic compounds CHEMONTID:0000000 +2 superclass Organic acids and derivatives CHEMONTID:0000264 +3 class Carboxylic acids and derivatives CHEMONTID:0000265 +4 subclass Amino acids, peptides, and analogues CHEMONTID:0000013 +5 level 5 Amino acids and derivatives CHEMONTID:0000347 +6 level 6 Alpha amino acids and derivatives CHEMONTID:0000060 +7 level 7 Histidine and derivatives CHEMONTID:0004311 +``` + +__Using the `tidyverse` a vector of InChI Keys can be submitted and easily extracted.__ + +```R +> library(tidyverse) + +> keys <- c( + 'BRMWTNUJHUMWMS-LURJTMIESA-N', + 'XFNJVJPLKCPIBV-UHFFFAOYSA-N', + 'TYEYBOSBBBHJIV-UHFFFAOYSA-N', + 'AFENDNXGAFYKQO-UHFFFAOYSA-N', + 'WHEUWNKSCXYKBU-QPWUGHHJSA-N', + 'WHBMMWSBFZVSSR-GSVOUGTGSA-N' +) + +> classification_list <- map(keys, get_classification) + +> classification_tibble <- + map2(classification_list, keys, ~ { + add_column(.x, ID = rep(.y)) + }) %>% bind_rows() + +# To create a table of just the superclass designation + +> superclass <- + classification_tibble %>% filter(Level == 'superclass') %>% select(-c(CHEMONT)) + +> superclass +# A tibble: 6 x 3 + Level Classification ID + +1 superclass Organic acids and derivatives BRMWTNUJHUMWMS-LURJTMIESA-N +2 superclass Organic nitrogen compounds XFNJVJPLKCPIBV-UHFFFAOYSA-N +3 superclass Organic acids and derivatives TYEYBOSBBBHJIV-UHFFFAOYSA-N +4 superclass Organic acids and derivatives AFENDNXGAFYKQO-UHFFFAOYSA-N +5 superclass Lipids and lipid-like molecules WHEUWNKSCXYKBU-QPWUGHHJSA-N +6 superclass Organic acids and derivatives WHBMMWSBFZVSSR-GSVOUGTGSA-N + + + +# To create a data.frame of all classification results + +classification_list <- map(classification_list, ~{select(.,-CHEMONT)}) + +spread_tibble <- purrr:::map(classification_list, ~{ + spread(., Level, Classification) +}) %>% bind_rows() %>% data.frame() + +rownames(spread_tibble) <- keys + +classification_tibble <- tibble( + InChIKey = rownames(spread_tibble), + Kingdom = spread_tibble$kingdom, + SuperClass = spread_tibble$superclass, + Class = spread_tibble$class, + SubClass = spread_tibble$subclass, + Level5 = spread_tibble$level.5, + Level6 = spread_tibble$level.6, + Level7 = spread_tibble$level.7 +) + + +> classification_tibble + InChIKey Kingdom SuperClass Class SubClass Level5 Level6 Level7 + +1 BRMWTNUJHUMWM… Organic c… Organic acids a… Carboxylic … Amino acids, pe… Amino acid… Alpha amino … Histidine … +2 XFNJVJPLKCPIB… Organic c… Organic nitroge… Organonitro… Amines Primary am… Monoalkylami… NA +3 TYEYBOSBBBHJI… Organic c… Organic acids a… Keto acids … Short-chain ket… NA NA NA +4 AFENDNXGAFYKQ… Organic c… Organic acids a… Hydroxy aci… Alpha hydroxy a… NA NA NA +5 WHEUWNKSCXYKB… Organic c… Lipids and lipi… Steroids an… Estrane steroids Estrogens … NA NA +6 WHBMMWSBFZVSS… Organic c… Organic acids a… Hydroxy aci… Beta hydroxy ac… NA NA NA + +``` + + +### Acknowledgements + +If you use `classyfireR` you should cite the [ClassyFire](https://jcheminf.springeropen.com/articles/10.1186/s13321-016-0174-y) publication + +> ___Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS___. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. + +> __DOI:__ [10.1186/s13321-016-0174-y](https://jcheminf.springeropen.com/articles/10.1186/s13321-016-0174-y) From 2689bc9c0ba28b971daa064ddb1c5f5092d7dc28 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 13:15:45 +0000 Subject: [PATCH 24/33] fix format for pkgdown --- NEWS.md | 14 +++++--------- 1 file changed, 5 insertions(+), 9 deletions(-) diff --git a/NEWS.md b/NEWS.md index be7e06e..9d68c8f 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,23 +1,19 @@ -# v0.2.0 - +# classyfireR 0.2.0 * Remove POST submission functions. ClassyFire database is now extensive enough that new submission are rarely needed. This will prevent the intermitent failing of checks on CRAN aswell. * Add `pkgdown` website for docs * `entity_classification` renamed to `get_classification` -* All available classificatons now returned - -# v0.1.2 +* All available classificatons now returned (@jasenfinch) +# classyfireR 0.1.2 * Fix unit test to catch when server is unresponsive. This will fix intermittent CRAN check fails -# v0.1.1 - +# classyfireR 0.1.1 * Add more detailed examples ready for CRAN submission -# V0.1.0 - +# classyfireR 0.1.0 * Low level access to the ClassyFire RESTful API * Retrieve existing classifications using InChI Keys From 18a900aeddaf31696381f01e96bf57dd4cf2b673 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 13:16:01 +0000 Subject: [PATCH 25/33] update build --- .Rbuildignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.Rbuildignore b/.Rbuildignore index 981dd79..677a60f 100644 --- a/.Rbuildignore +++ b/.Rbuildignore @@ -9,3 +9,4 @@ NOTES.md cran_submission/ _pkgdown.yml README_examples.R +README.Rmd From 4c31b67d4f9e0b9ee6c6c0cc22dfe914c477bf35 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 13:16:09 +0000 Subject: [PATCH 26/33] switch to bib entry --- inst/CITATION | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/inst/CITATION b/inst/CITATION index dfad155..49abec6 100644 --- a/inst/CITATION +++ b/inst/CITATION @@ -1,7 +1,7 @@ citHeader('To cite classyfireR in publications please use:') -citEntry( - entry = 'Article', +bibentry( + bibtype = 'Manual', title = 'ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy', author = personList(as.person('Djoumbou Feunang Y'), as.person('Eisner R'), as.person('Knox C'), as.person('Chepelev L'), as.person('Hastings J'), as.person('Owen G'), @@ -10,8 +10,5 @@ citEntry( journal = 'Journal of Cheminformatics', volume = '8:61', year = '2016', - url = 'https://doi.org/10.1186/s13321-016-0174-y', - - textVersion = paste('Wishart et al; (2016). ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. - Journal of Cheminformatics, 8:61') + url = 'https://doi.org/10.1186/s13321-016-0174-y' ) From 27ecc1bea7299696c8813f2e475f894b87acb774 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 13:16:26 +0000 Subject: [PATCH 27/33] rebuild pkgdown site --- docs/NOTES.html | 2 +- docs/authors.html | 25 ++- docs/index.html | 101 +++++----- docs/news/index.html | 45 ++++- docs/pkgdown.yml | 3 - ...ification.html => get_classification.html} | 30 +-- docs/reference/get_status_code.html | 168 ----------------- docs/reference/index.html | 6 +- docs/reference/parse_json_output.html | 2 +- docs/reference/retrieve_classification.html | 175 ------------------ docs/reference/submit_classification.html | 172 ----------------- docs/sitemap.xml | 12 -- 12 files changed, 130 insertions(+), 611 deletions(-) rename docs/reference/{entity_classification.html => get_classification.html} (82%) delete mode 100644 docs/reference/get_status_code.html delete mode 100644 docs/reference/retrieve_classification.html delete mode 100644 docs/reference/submit_classification.html delete mode 100644 docs/sitemap.xml diff --git a/docs/NOTES.html b/docs/NOTES.html index 839b189..63bff85 100644 --- a/docs/NOTES.html +++ b/docs/NOTES.html @@ -60,7 +60,7 @@ classyfireR - 0.1.2 + 0.2.0

    diff --git a/docs/authors.html b/docs/authors.html index c6850e9..e7e87a7 100644 --- a/docs/authors.html +++ b/docs/authors.html @@ -60,7 +60,7 @@ classyfireR - 0.1.2 + 0.2.0 @@ -69,7 +69,7 @@
  • - +
  • @@ -79,21 +79,21 @@ Changelog

- + - + - +
@@ -103,12 +103,11 @@

Citation

Source: inst/CITATION
-

Y DF, R E, C K, L C, J H, G O, E F, C S, S S, E B, R G, DS W (2016). -“ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy.” -Journal of Cheminformatics, 8:61. -https://doi.org/10.1186/s13321-016-0174-y. +

Djoumbou Feunang et al, (2016). +ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy, volume 8:61. +https://doi.org/10.1186/s13321-016-0174-y.

- 
@Article{,
+    
@Manual{,
   title = {ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy},
   author = {Djoumbou Feunang Y and Eisner R and Knox C and Chepelev L and Hastings J and Owen G and Fahy E and Steinbeck C and Subramanian S and Bolton E and Greiner R and Wishart DS},
   journal = {Journal of Cheminformatics},
@@ -122,7 +121,7 @@ 
Authors

 
     
    
       
  • 
-        
    Tom Wilson. Author, maintainer. 
+        
    Tom Wilson. Author, maintainer.
         
    
       
    • 
     

@@ -143,7 +142,7 @@ 
Authors

       
    
 
-  
+
 
   
 
diff --git a/docs/index.html b/docs/index.html
index ed7ed65..4a0ae4e 100644
--- a/docs/index.html
+++ b/docs/index.html
@@ -18,7 +18,7 @@
 
 
 
-    

+    

       

-  

+  

+
+
+
+
 

 

 classyfireR

-
Project Status: Active - The project has reached a stable, usable state and is being actively developed. Build Status Build status codecov LicenseDOI

+
Project Status: Active - The project has reached a stable, usable state and is being actively developed. Build Status Build status codecov License DOI

 
CRAN total downloads

-

-
R Interface to the ClassyFire REST API

-

 

 

 Installation & Usage

@@ -83,29 +84,31 @@ 

 
Or from GitHub using the remotes package

 
remotes::install_github('wilsontom/classyfireR')

 
 

-

+

 

-Entity Classification

-
For retrieval of classifications already available; a InChI Key is supplied to the entity_classification function.

+Get Classification

+

For retrieval of classifications already available; a InChI Key is supplied to the get_classification function.

library(classyfireR)
 
 > inchi_keys <- c('BRMWTNUJHUMWMS-LURJTMIESA-N', 'MDHYEMXUFSJLGV-UHFFFAOYSA-N')
 
-> entity_classification(inchi_keys[1])
+> get_classification(inchi_keys[1])
 
 ✔ classification retrieved
-# A tibble: 4 x 3
-  Level      Classification                       CHEMONT          
+# A tibble: 7 x 3
+  Level      Classification                       CHEMONT
   <chr>      <chr>                                <chr>            
 1 kingdom    Organic compounds                    CHEMONTID:0000000
 2 superclass Organic acids and derivatives        CHEMONTID:0000264
 3 class      Carboxylic acids and derivatives     CHEMONTID:0000265
-4 subclass   Amino acids, peptides, and analogues CHEMONTID:0000013
+4 subclass Amino acids, peptides, and analogues CHEMONTID:0000013 +5 level 5 Amino acids and derivatives CHEMONTID:0000347 +6 level 6 Alpha amino acids and derivatives CHEMONTID:0000060 +7 level 7 Histidine and derivatives CHEMONTID:0004311

Using the tidyverse a vector of InChI Keys can be submitted and easily extracted.

> library(tidyverse)
 
@@ -118,7 +121,7 @@ 

   'WHBMMWSBFZVSSR-GSVOUGTGSA-N'
 )
 
-> classification_list <- map(keys, entity_classification)
+> classification_list <- map(keys, get_classification)
 
 > classification_tibble <-
   map2(classification_list, keys, ~ {
@@ -132,7 +135,7 @@ 

 
 > superclass
 # A tibble: 6 x 3
-  Level      Classification                  ID                         
+  Level      Classification                  ID
   <chr>      <chr>                           <chr>                      
 1 superclass Organic acids and derivatives   BRMWTNUJHUMWMS-LURJTMIESA-N
 2 superclass Organic nitrogen compounds      XFNJVJPLKCPIBV-UHFFFAOYSA-N
@@ -148,32 +151,32 @@ 

 classification_list <- map(classification_list, ~{select(.,-CHEMONT)})
 
 spread_tibble <- purrr:::map(classification_list, ~{
-  spread(., Level, Classification)  
+  spread(., Level, Classification)
 }) %>% bind_rows() %>% data.frame()
 
 rownames(spread_tibble) <- keys
 
-classification_df <-  data.frame(InChIKey = rownames(spread_tibble),
-    Kingdom = spread_tibble$kingdom,
-    SuperClass = spread_tibble$superclass,
-    Class = spread_tibble$class,
-    SubClass = spread_tibble$subclass)
-
-> classification_df
-                     InChIKey           Kingdom                      SuperClass
-1 BRMWTNUJHUMWMS-LURJTMIESA-N Organic compounds   Organic acids and derivatives
-2 XFNJVJPLKCPIBV-UHFFFAOYSA-N Organic compounds      Organic nitrogen compounds
-3 TYEYBOSBBBHJIV-UHFFFAOYSA-N Organic compounds   Organic acids and derivatives
-4 AFENDNXGAFYKQO-UHFFFAOYSA-N Organic compounds   Organic acids and derivatives
-5 WHEUWNKSCXYKBU-QPWUGHHJSA-N Organic compounds Lipids and lipid-like molecules
-6 WHBMMWSBFZVSSR-GSVOUGTGSA-N Organic compounds   Organic acids and derivatives
-                             Class                               SubClass
-1 Carboxylic acids and derivatives   Amino acids, peptides, and analogues
-2         Organonitrogen compounds                                 Amines
-3       Keto acids and derivatives Short-chain keto acids and derivatives
-4    Hydroxy acids and derivatives    Alpha hydroxy acids and derivatives
-5 Steroids and steroid derivatives                       Estrane steroids
-6    Hydroxy acids and derivatives     Beta hydroxy acids and derivatives
+classification_tibble <- tibble( + InChIKey = rownames(spread_tibble), + Kingdom = spread_tibble$kingdom, + SuperClass = spread_tibble$superclass, + Class = spread_tibble$class, + SubClass = spread_tibble$subclass, + Level5 = spread_tibble$level.5, + Level6 = spread_tibble$level.6, + Level7 = spread_tibble$level.7 +) + + +> classification_tibble + InChIKey Kingdom SuperClass Class SubClass Level5 Level6 Level7 + <chr> <chr> <chr> <chr> <chr> <chr> <chr> <chr> +1 BRMWTNUJHUMWM… Organic c… Organic acids a… Carboxylic … Amino acids, pe… Amino acid… Alpha amino … Histidine … +2 XFNJVJPLKCPIB… Organic c… Organic nitroge… Organonitro… Amines Primary am… Monoalkylami… NA +3 TYEYBOSBBBHJI… Organic c… Organic acids a… Keto acids … Short-chain ket… NA NA NA +4 AFENDNXGAFYKQ… Organic c… Organic acids a… Hydroxy aci… Alpha hydroxy a… NA NA NA +5 WHEUWNKSCXYKB… Organic c… Lipids and lipi… Steroids an… Estrane steroids Estrogens … NA NA +6 WHBMMWSBFZVSS… Organic c… Organic acids a… Hydroxy aci… Beta hydroxy ac… NA NA NA - + + +

Developed by Tom Wilson.

@@ -233,7 +238,7 @@

Developers

- + diff --git a/docs/news/index.html b/docs/news/index.html index 3d67ae2..0486f52 100644 --- a/docs/news/index.html +++ b/docs/news/index.html @@ -60,7 +60,7 @@ classyfireR - 0.1.2 + 0.2.0 @@ -103,12 +103,55 @@

Changelog

Source: NEWS.md +
+

+classyfireR 0.2.0 Unreleased +

+
    +
  • Remove POST submission functions. ClassyFire database is now extensive enough that new submission are rarely needed. This will prevent the intermitent failing of checks on CRAN aswell.
    • +
  • Add pkgdown website for docs
    • +
  • +entity_classification renamed to get_classification +
    • +
  • All available classificatons now returned (@jasenfinch)
    • +
+
+
+

+classyfireR 0.1.2 2018-12-06 +

+
    +
  • Fix unit test to catch when server is unresponsive. This will fix intermittent CRAN check fails
    • +
+
+
+

+classyfireR 0.1.1 2018-10-14 +

+
    +
  • Add more detailed examples ready for CRAN submission
    • +
+
+
+

+classyfireR 0.1.0 Unreleased +

+
    +
  • Low level access to the ClassyFire RESTful API
    • +
  • Retrieve existing classifications using InChI Keys
    • +
  • Submit new classifications to the server using InChI Codes and retrieve the results
    • +
+
diff --git a/docs/pkgdown.yml b/docs/pkgdown.yml index bab837e..8f52a03 100644 --- a/docs/pkgdown.yml +++ b/docs/pkgdown.yml @@ -2,7 +2,4 @@ pandoc: 1.19.2.4 pkgdown: 1.3.0 pkgdown_sha: ~ articles: [] -urls: - reference: https://wilsontom.github.io/classyfireR//reference - article: https://wilsontom.github.io/classyfireR//articles diff --git a/docs/reference/entity_classification.html b/docs/reference/get_classification.html similarity index 82% rename from docs/reference/entity_classification.html rename to docs/reference/get_classification.html index 1a82a28..bb1307a 100644 --- a/docs/reference/entity_classification.html +++ b/docs/reference/get_classification.html @@ -6,7 +6,7 @@ -Entity Classification — entity_classification • classyfireR +Get Entity Classification — get_classification • classyfireR @@ -30,7 +30,7 @@ - + @@ -63,7 +63,7 @@ classyfireR - 0.1.2 + 0.2.0 @@ -102,9 +102,9 @@
-

Entity Classification

- Source: R/entity_classification.R - +

Get Entity Classification

+ Source: R/get_classification.R +
@@ -113,7 +113,7 @@

Entity Classification

- 
entity_classification(inchi_key)
+ 
get_classification(inchi_key)

Arguments

@@ -137,23 +137,25 @@

Value

Examples


 # Valid InChI key where all four classification levels are available
-entity_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')
#> ✔ BRMWTNUJHUMWMS-LURJTMIESA-N
#> # A tibble: 4 x 3
+get_classification('BRMWTNUJHUMWMS-LURJTMIESA-N')
#> ✔ BRMWTNUJHUMWMS-LURJTMIESA-N
#> # A tibble: 7 x 3
 #>   Level      Classification                       CHEMONT          
 #>   <chr>      <chr>                                <chr>            
 #> 1 kingdom    Organic compounds                    CHEMONTID:0000000
 #> 2 superclass Organic acids and derivatives        CHEMONTID:0000264
 #> 3 class      Carboxylic acids and derivatives     CHEMONTID:0000265
-#> 4 subclass   Amino acids, peptides, and analogues CHEMONTID:0000013

+#> 4 subclass   Amino acids, peptides, and analogues CHEMONTID:0000013
+#> 5 level 5    Amino acids and derivatives          CHEMONTID:0000347
+#> 6 level 6    Alpha amino acids and derivatives    CHEMONTID:0000060
+#> 7 level 7    Histidine and derivatives            CHEMONTID:0004311

 # Valid InChI key where only three classification levels are available
-entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N')
#> ✔ MDHYEMXUFSJLGV-UHFFFAOYSA-N
#> # A tibble: 4 x 3
+get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-N')
#> ✔ MDHYEMXUFSJLGV-UHFFFAOYSA-N
#> # A tibble: 3 x 3
 #>   Level      Classification                      CHEMONT          
 #>   <chr>      <chr>                               <chr>            
 #> 1 kingdom    Organic compounds                   CHEMONTID:0000000
 #> 2 superclass Benzenoids                          CHEMONTID:0002448
-#> 3 class      Benzene and substituted derivatives CHEMONTID:0002279
-#> 4 subclass   NA                                  NA               

+#> 3 class      Benzene and substituted derivatives CHEMONTID:0002279

 # Invalid InChI key
-entity_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-B')
#> ✖ MDHYEMXUFSJLGV-UHFFFAOYSA-B

+get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-B')
#> ✖ MDHYEMXUFSJLGV-UHFFFAOYSA-B

 
 # Using `dplyr` a vector of InChI Keys can be submitted and easily parsed
   library(dplyr)
#> 
@@ -180,7 +182,7 @@ 
Examp
 'WHEUWNKSCXYKBU-QPWUGHHJSA-N',
 'WHBMMWSBFZVSSR-GSVOUGTGSA-N')
 
- classification_list <- map(keys, entity_classification)
#> ✔ BRMWTNUJHUMWMS-LURJTMIESA-N
#> ✔ XFNJVJPLKCPIBV-UHFFFAOYSA-N
#> ✔ TYEYBOSBBBHJIV-UHFFFAOYSA-N
#> ✔ AFENDNXGAFYKQO-UHFFFAOYSA-N
#> ✔ WHEUWNKSCXYKBU-QPWUGHHJSA-N
#> ✔ WHBMMWSBFZVSSR-GSVOUGTGSA-N

+ classification_list <- map(keys, get_classification)
#> ✔ BRMWTNUJHUMWMS-LURJTMIESA-N
#> ✔ XFNJVJPLKCPIBV-UHFFFAOYSA-N
#> ✔ TYEYBOSBBBHJIV-UHFFFAOYSA-N
#> ✔ AFENDNXGAFYKQO-UHFFFAOYSA-N
#> ✔ WHEUWNKSCXYKBU-QPWUGHHJSA-N
#> ✔ WHBMMWSBFZVSSR-GSVOUGTGSA-N

  classification_list <- map(classification_list, ~{select(.,-CHEMONT)})
 
  spread_tibble <- purrr:::map(classification_list, ~{
diff --git a/docs/reference/get_status_code.html b/docs/reference/get_status_code.html
deleted file mode 100644
index a3953cd..0000000
--- a/docs/reference/get_status_code.html
+++ /dev/null
@@ -1,168 +0,0 @@
-
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-Get Status Code — get_status_code • classyfireR
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Get Status Code

-    Source: R/get_status_code.R
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Retrieve the status code of a new submission for entity classification

-    
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get_status_code(query_id)

-    
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Arguments

-
- - - - - -
query_id

a numeric value for the query id

- -

Value

- -

a list of query_id and classification status; either In progress or Done

- - -

Examples

- 
get_status_code(2813259)
#> $query_id
-#> [1] 2813259
-#> 
-#> $status
-#> [1] "Done"
-#>
-
- -
- -
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Developed by Tom Wilson.

-
- -
-

Site built with pkgdown 1.3.0.

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- - - - - - - diff --git a/docs/reference/index.html b/docs/reference/index.html index c9a1763..decf1dc 100644 --- a/docs/reference/index.html +++ b/docs/reference/index.html @@ -60,7 +60,7 @@ classyfireR - 0.1.2 + 0.2.0 @@ -120,9 +120,9 @@

entity_classification()

+

get_classification()

-

Entity Classification

+

Get Entity Classification

diff --git a/docs/reference/parse_json_output.html b/docs/reference/parse_json_output.html index dd29e88..5a60b55 100644 --- a/docs/reference/parse_json_output.html +++ b/docs/reference/parse_json_output.html @@ -63,7 +63,7 @@ classyfireR - 0.1.2 + 0.2.0 diff --git a/docs/reference/retrieve_classification.html b/docs/reference/retrieve_classification.html deleted file mode 100644 index eb01ee8..0000000 --- a/docs/reference/retrieve_classification.html +++ /dev/null @@ -1,175 +0,0 @@ - - - - - - - - -Retrieve classification results — retrieve_classification • classyfireR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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Retrieve classification results

- Source: R/retrieve_classification.R - -
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Retrieve classification results from a new submission

- -
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retrieve_classification(query_id)
- -

Arguments

- - - - - - -
query_id

a numeric value for the query id

- -

Value

- -

a tibble containing the following;

    -

  • Level Classification level (kingdom, superclass, class and subclass)

    • -

  • Classification The compound classification

    • -

  • CHEMONT Chemical Ontology Identification code

    • -
- - - -

Examples

- 

-retrieve_classification(2813259)
#> # A tibble: 4 x 3
-#>   Level      Classification                      CHEMONT          
-#>   <chr>      <chr>                               <chr>            
-#> 1 kingdom    Organic compounds                   CHEMONTID:0000000
-#> 2 superclass Benzenoids                          CHEMONTID:0002448
-#> 3 class      Benzene and substituted derivatives CHEMONTID:0002279
-#> 4 subclass   Biphenyls and derivatives           CHEMONTID:0000041
-
- -
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Developed by Tom Wilson.

-
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Site built with pkgdown 1.3.0.

-
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- - - - - - diff --git a/docs/reference/submit_classification.html b/docs/reference/submit_classification.html deleted file mode 100644 index 83ff2a4..0000000 --- a/docs/reference/submit_classification.html +++ /dev/null @@ -1,172 +0,0 @@ - - - - - - - - -Submit InChI Code for Classification — submit_classification • classyfireR - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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Submit InChI Code for Classification

- Source: R/submit_classification.R - -
- -
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Submit and new entity for classification using the ClassyFire webserver

- -
- - 
submit_classification(query, label, type = "STRUCTURE")
- -

Arguments

- - - - - - - - - - - - - - -
query

a character string of InChI Code or SMILE

label

a character string of the query name

type

the label type (Default = STRUCTURE)

- -

Value

- -

if the classification has completed; a tibble containing the following;

    -

  • Level Classification level (kingdom, superclass, class and subclass)

    • -

  • Classification The compound classification

    • -

  • CHEMONT Chemical Ontology Identification code

    • -
- - - -
- -
- -
-
-

Developed by Tom Wilson.

-
- -
-

Site built with pkgdown 1.3.0.

-
-
-
- - - - - - diff --git a/docs/sitemap.xml b/docs/sitemap.xml deleted file mode 100644 index 507ab8e..0000000 --- a/docs/sitemap.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - https://wilsontom.github.io/classyfireR//index.html - - - https://wilsontom.github.io/classyfireR//reference/entity_classification.html - - - https://wilsontom.github.io/classyfireR//reference/parse_json_output.html - - From acec81910bdae43fb371791df2fb61500fb29802 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 13:16:36 +0000 Subject: [PATCH 28/33] clean --- _pkgdown.yml | 35 ----------------------------------- 1 file changed, 35 deletions(-) delete mode 100644 _pkgdown.yml diff --git a/_pkgdown.yml b/_pkgdown.yml deleted file mode 100644 index ef36306..0000000 --- a/_pkgdown.yml +++ /dev/null @@ -1,35 +0,0 @@ -url: https://wilsontom.github.io/classyfireR/ - -navbar: - structure: - left: - - home - - intro - - reference - - articles - - tutorials - - news - right: github - components: - home: - icon: fa-home fa-lg - href: index.html - reference: - text: Reference - href: reference/index.html - news: - text: Changelog - href: news/index.html - github: - icon: fa-github fa-lg - href: https://github.com/wilsontom/classyfireR - -reference: -- title: All functions - desc: ~ - contents: - - '`entity_classification`' - - '`get_status_code`' - - '`retrieve_classification`' - - '`submit_classification`' - From d67058fa66f5c80957e458b3121ce8bfad62ae9d Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 13:21:58 +0000 Subject: [PATCH 29/33] add docs to ignore --- .Rbuildignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.Rbuildignore b/.Rbuildignore index 677a60f..b574f3b 100644 --- a/.Rbuildignore +++ b/.Rbuildignore @@ -10,3 +10,4 @@ cran_submission/ _pkgdown.yml README_examples.R README.Rmd +docs/ From aa0282003d0aeb5f91af263f7693b0c997153bbf Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 13:22:07 +0000 Subject: [PATCH 30/33] update example --- R/get_classification.R | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/R/get_classification.R b/R/get_classification.R index c3bdb0b..b52fb6c 100644 --- a/R/get_classification.R +++ b/R/get_classification.R @@ -44,13 +44,18 @@ #' #' rownames(spread_tibble) <- keys #' -#' classification_df <- data.frame(InChIKey = rownames(spread_tibble), -#' Kingdom = spread_tibble$kingdom, -#' SuperClass = spread_tibble$superclass, -#' Class = spread_tibble$class, -#' SubClass = spread_tibble$subclass) -#' -#' print(classification_df) +#' classification_tibble <- tibble( +#' InChIKey = rownames(spread_tibble), +#' Kingdom = spread_tibble$kingdom, +#' SuperClass = spread_tibble$superclass, +#' Class = spread_tibble$class, +#' SubClass = spread_tibble$subclass, +#' Level5 = spread_tibble$level.5, +#' Level6 = spread_tibble$level.6, +#' Level7 = spread_tibble$level.7 +#' ) +#' +#' print(classification_tibble) #' #' #' From ff374ab27d94700c8377f6d3a78a1beb691c9140 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 13:22:29 +0000 Subject: [PATCH 31/33] update docs --- man/get_classification.Rd | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/man/get_classification.Rd b/man/get_classification.Rd index 36e091c..a7c0d52 100644 --- a/man/get_classification.Rd +++ b/man/get_classification.Rd @@ -55,13 +55,18 @@ get_classification('MDHYEMXUFSJLGV-UHFFFAOYSA-B') rownames(spread_tibble) <- keys - classification_df <- data.frame(InChIKey = rownames(spread_tibble), - Kingdom = spread_tibble$kingdom, - SuperClass = spread_tibble$superclass, - Class = spread_tibble$class, - SubClass = spread_tibble$subclass) + classification_tibble <- tibble( + InChIKey = rownames(spread_tibble), + Kingdom = spread_tibble$kingdom, + SuperClass = spread_tibble$superclass, + Class = spread_tibble$class, + SubClass = spread_tibble$subclass, + Level5 = spread_tibble$level.5, + Level6 = spread_tibble$level.6, + Level7 = spread_tibble$level.7 + ) - print(classification_df) + print(classification_tibble) From 6d8919be665f1a0b6ba90439996c2048f709f344 Mon Sep 17 00:00:00 2001 From: wilsontom Date: Mon, 25 Feb 2019 13:26:38 +0000 Subject: [PATCH 32/33] update DATE --- DESCRIPTION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/DESCRIPTION b/DESCRIPTION index 21801b0..fe41232 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -2,7 +2,7 @@ Package: classyfireR Type: Package Title: R Interface to the ClassyFire RESTful API Version: 0.2.0 -Date: 2019-02-18 +Date: 2019-02-25 Authors@R: c( person("Tom", "Wilson", , "tpw2@aber.ac.uk", c("aut", "cre"))) Description: Access to the ClassyFire RESTful API . Retrieve existing entity classifications and submit new entities for classification. 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