cid: Return compound IDs

In ChemmineR: Cheminformatics Toolkit for R

Description

Returns the compound identifiers from the ID slot of an SDFset object.

Usage

cid(x)

Arguments

x	object of class SDFset or APset

Details

...

Value

character vector

Author(s)

Thomas Girke

References

...

See Also

atomblock, atomcount, bondblock, datablock, header, sdfid

Examples

## SDFset/APset instances
data(sdfsample)
sdfset <- sdfsample
apset <- sdf2ap(sdfset[1:4])

## Extract compound IDs from SDFset/APset
cid(sdfset[1:4])
cid(apset[1:4])

## Extract IDs defined in SD file
sdfid(sdfset[1:4])

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

## Replacement Method
cid(sdfset) <- as.character(1:100)

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