ChemmineR (version 2.24.2)

datablock: Return data block

Description

Returns data block(s) from an object of class SDF or SDFset.

Usage

datablock(x)
datablocktag(x, tag)

Arguments

x

object of class SDF or SDFset

tag

numeric position (index) or character name of entry in data block vector

Value

named character vector if SDF is provided or list of named character vectors if SDFset is provided

Details

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References

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See Also

atomblock, atomcount, bondblock, header, cid, sdfid

Examples

## 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)