obmol {ChemmineR} | R Documentation |
Return reference to an OBMol from OpenBabel, if available. Operates on SDF or SDFset objects.
obmol(x)
x |
object of class |
A pointer to an OBMol object, or a vector of pointers for an
SDFset
.
Kevin Horan
header
, atomcount
, bondblock
, datablock
, cid
, sdfid
## SDF/SDFset instances if(require(ChemmineOB)){ data(sdfsample) sdfset <- sdfsample sdf <- sdfset[[1]] obmolRef = obmol(sdf) }