sdfid: Return SDF compound IDs

In ChemmineR: Cheminformatics Toolkit for R

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])

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.