sdfid {ChemmineR} | R Documentation

## Return SDF compound IDs

### Description

Returns the compound identifiers from the header block of `SDF` or `SDFset` objects.

### Usage

    sdfid(x, tag = 1)

### Arguments

`x` | object of class `SDFset` or `SDF`
`tag` | values from 1-4 to extract different header block fields; SDF ID is in first one (default)

### Details

...

### Value

`character` vector

### Author(s)

Thomas Girke

### References

...

### See Also

`atomblock`, `atomcount`, `bondblock`, `datablock`, `header`, `cid`

### Examples

    ## SDF/SDFset instances
    data(sdfsample)
    sdfset <- sdfsample
    sdf <- sdfset[[1]]

    ## Extract IDs from header block
    sdfid(sdf, tag=1)
    sdfid(sdfset[1:4])

    ## Extract compound IDs from ID slot in SDFset container
    cid(sdfset[1:4])

    ## Assigning compound IDs and keeping them unique
    unique_ids <- makeUnique(sdfid(sdfset))
    cid(sdfset) <- unique_ids
    cid(sdfset[1:4])

[Package ChemmineR version 3.36.0 Index]