genAPDescriptors {ChemmineR} | R Documentation |
Generates Atom Pair descriptors using a fast C function.
genAPDescriptors(sdf,uniquePairs=TRUE)
sdf |
A single SDF object. |
uniquePairs |
When the same atom pair occurs more than once in a single compound, should the names be unique or not? Setting this to true will take slightly longer to compute. |
A vector of descriptors for the compound given. An AP object can be generated as shown in the example below.
Kevin Horan
library(ChemmineR) data(sdfsample) sdf = sdfsample[[2]] ap = new("AP", AP=genAPDescriptors(sdf))