I downloaded some information from KEGG using KEGGREST:
library(KEGGREST)
query <- keggGet(c("D00040", "D00066"))
Now I want to be able to convert this to the ChemmineR
SDF format so I can use
the fmcsBatch
function from fmcsr
. Problem is that I'm not terribly familiar
with these formats, and looking at the structure of the sdfsample
data didn't
really help either...
library(ChemmineR)
data(sdfsample)
str(sdfsample[1])
#> Formal class 'SDFset' [package "ChemmineR"] with 2 slots
#> ..@ SDF:List of 1
#> .. ..$ :Error in FUN(X[[i]], ...) :
#> no slot of name "version" for this object of class "SDF"
Anyone who can give me some pointers? I'd be happy with extracting eg the pubChem IDs and finding a way to download the sdf files from there. But doing so manually is not really an option.
Thank you incredibly much, this is wonderful.