atomsubset {ChemmineR} | R Documentation |
Function to obtain a substructure from SDF/SDFset objects by providing a row index for the atom block in an SDF referencing the atoms of interest. The function subsets both the atom and bond block(s) accordingly.
atomsubset(x, atomrows, type="new", datablock = FALSE)
x |
object of class |
atomrows |
The argument |
type |
The argument |
datablock |
By default the data block(s) in |
...
object of class SDF
or SDFset
Thomas Girke
...
...
## Instance of SDFset class data(sdfsample) sdfset <- sdfsample ## Subset one or more molecules with atom index(es) to obtain substructure(s) atomsubset(sdfset[[1]], atomrows=1:18) indexlist <- list(1:18, 1:12) names(indexlist) <- cid(sdfset[1:2]) atomsubset(sdfset[1:2], atomrows=indexlist)