datablock: Return data block

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

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

Details

...

Value

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

Author(s)

Thomas Girke

References

...

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)

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.