datablock {ChemmineR} | R Documentation |
Returns data block(s) from an object of class SDF or SDFset.
datablock(x) datablocktag(x, tag)
x |
object of class |
tag |
|
...
named character
vector if SDF
is provided or list
of named character
vectors if SDFset
is provided
Thomas Girke
...
atomblock
, atomcount
, bondblock
, header
, cid
, sdfid
## SDF/SDFset instances data(sdfsample) sdfset <- sdfsample sdf <- sdfset[[1]] ## Extract data block datablock(sdf) datablock(sdfset[1:4]) datablocktag(sdfset, tag="PUBCHEM_OPENEYE_CAN_SMILES") ## Replacement methods sdfset[[1]][[1]][1] <- "test" sdfset[[1]] datablock(sdfset)[1] <- datablock(sdfset[2]) view(sdfset[1:2]) ## Example for injecting a custom matrix/data frame into the data block of an ## SDFset and then writing it to an SD file props <- data.frame(MF=MF(sdfset), MW=MW(sdfset), atomcountMA(sdfset)) datablock(sdfset) <- props view(sdfset[1:4]) # write.SDF(sdfset[1:4], file="sub.sdf", sig=TRUE, cid=TRUE)