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<!DOCTYPE html>
<!-- saved from url=(0014)about:internet -->
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8"/>
<title>CIRgetR</title>
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<h1>CIRgetR</h1>
<p>R interface for chemical identifier translation through the <a href="http://cactus.nci.nih.gov/chemical/structure">Chemical Identifier Resolver (CIR)</a> by the CADD Group at the NCI/NIH.</p>
<p>Install package.</p>
<pre><code class="r">install.packages("devtools");install.packages("RJSONIO")
library(devtools);library(RJSONIO)
install_github(repo = "CIRgetR", username = "dgrapov")
library(CIRgetR)
#to show gif
install.packages("caTools")
</code></pre>
<p>Try translating inchi codes.</p>
<pre><code class="r"># test
id <- "CYQFCXCEBYINGO-IAGOWNOFSA-N"
opts <- c("smiles", "names", "iupac_name", "cas", "inchi", "stdinchi", "inchikey",
"stdinchikey", "ficts", "ficus", "uuuuu", "image", "file", "mw", "monoisotopic_mass",
"chemspider_id", "pubchem_sid", "chemnavigator_sid", "formula", "chemnavigator_sid")
translations <- lapply(1:length(opts), function(i) {
CIRgetR(id = id, to = opts[i], return.all = FALSE, progress = FALSE)
})
translations <- do.call("cbind", translations)
t(translations)
</code></pre>
<pre><code>## [,1]
## smiles "[C@H]23C1=C(C=C(C=C1OC([C@@H]2CCC(=C3)C)(C)C)CCCCC)O"
## names "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol"
## iupac_name "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol"
## cas "5957-27-7"
## inchi "InChI=1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1"
## stdinchi "InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1"
## inchikey "InChIKey=CYQFCXCEBYINGO-IAGOWNOFNA-N"
## stdinchikey "InChIKey=CYQFCXCEBYINGO-IAGOWNOFSA-N"
## ficts "D6DB420FE104B075-FICTS-01-3A"
## ficus "D6DB420FE104B075-FICuS-01-5B"
## uuuuu "03D2FB2779F109C1-uuuuu-01-04"
## image "http://cactus.nci.nih.gov/chemical/structure/CYQFCXCEBYINGO-IAGOWNOFSA-N/image"
## file "C21H30O2"
## mw "314.4668"
## monoisotopic_mass "314.2246"
## chemspider_id "15266"
## pubchem_sid "24701569"
## chemnavigator_sid "28846069"
## formula "C21H30O2"
## chemnavigator_sid "28846069"
</code></pre>
<p>Show structures.</p>
<pre><code class="r">library(caTools)
image.url <- as.character(translations$image[1])
gif <- read.gif(image.url, verbose = TRUE, flip = TRUE)
</code></pre>
<pre><code>## GIF image header
## Global colormap with 32 colors
## Comment Extension
## Image [250 x 250]: 1114 bytes
</code></pre>
<pre><code class="r">par(pin = c(3.5, 3.5))
image(gif$image, col = gif$col, main = as.character(translations$name[1]), frame.plot = FALSE,
xaxt = "n", yaxt = "n")
</code></pre>
<p><img src="data:image/png;base64,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" alt="plot of chunk unnamed-chunk-3"/> </p>
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