datablock {ChemmineR} | R Documentation

## 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)

[Package ChemmineR version 3.40.0 Index]