bondblock {ChemmineR} | R Documentation |
Returns bond block(s) from an object of class SDF or SDFset.
bondblock(x)
x |
object of class |
...
matrix
if SDF
is provided or list
of matrices if SDFset
is provided
Thomas Girke
...
header
, atomcount
, atomblock
, datablock
, cid
, sdfid
## SDF/SDFset instances data(sdfsample) sdfset <- sdfsample sdf <- sdfset[[1]] ## Extract bond block bondblock(sdf) bondblock(sdfset[1:4]) ## Replacement methods sdfset[[1]][[3]][1,1] <- 999 sdfset[[1]] bondblock(sdfset)[1:2] <- bondblock(sdfset)[3:4] bondblock(sdfset[[1]]) == bondblock(sdfset[[3]]) view(sdfset[1:2])