sdfid {ChemmineR} | R Documentation |
Returns the compound identifiers from the header block of SDF
or SDFset
objects.
sdfid(x, tag = 1)
x |
object of class |
tag |
values from 1-4 to extract different header block fields; SDF ID is in first one (default) |
...
character
vector
Thomas Girke
...
atomblock
, atomcount
, bondblock
, datablock
, header
, cid
## 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])