propOB {ChemmineR} | R Documentation |
Generates the following descriptors: "cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey", "logP", "MR", "MW", "nF","title", "TPSA".
propOB(sdfSet)
sdfSet |
An SDFset object. |
A data frame with a row for each compound in the given data frame and a named column for each property.
Kevin Horan
## Not run: library(ChemmineR) data(sdfsample) propOB(sdfsample) ## End(Not run)