ChemmineR (version 2.24.2)

sdfid: 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)

Value

character vector

Details

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References

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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])