"Species with the same structure:\nCaryophylla-4(14), 8(15)-dien-5-ol\n\n" "Chemical structure: \nThis structure is also available as a 2d Mol file\n "IUPAC Standard InChIKey:\nCIIYOYPOMGIECX-JXQTWKCFSA-N" Grab all lists with a bold title (some output truncated for display) x <- xpathSApply(doc, "//li/strong/.", xmlValue)
Nist webook code#
If anyone would have the skill to port that code to R please let me know!įor the first URL string in your question, try casno = "1" Would anyone with a bit more experience with that function be able to help me out a bit by any chance?Įdit: I have figured out a solution to import the data in Mathematica, see. But no need to have it so polished - anything to get me started would help really!Įdit: I have been trying to parse the html file using htmlTreeParse in package XML, but I am not quite succeeding.
Nist webook plus#
> list of measured RIs plus on which column they were measuredĮ.g. > stereoisomers=XXX (list of stereoisomers) > InChiKey="CIIYOYPOMGIECX-JXQTWKCFSA-N" If (molfile3d=character(0)) molfile3d=NAįrom the following bits of the raw output I would then like to extract the following variables & lists: "name=\" Top \">Caryophylladienol II"
Molfile3d=readLines(paste("",casno2,sep="")) Molfile2d=readLines(paste("",casno2,sep="")) If (jcampfile]="#TITLE=Spectrum not found.") jcampfile=NA Jcampfile = readLines(paste("",casno2,"&Index=0&Type=Mass",sep="")) I would like to retrieve information associated with a given CAS registry number (Chemical Abstracts Service nr) from the NIST webbook web site in R, using the provided API.Į.g.
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