getMoleculePropertyFromSDF {Rchemcpp} | R Documentation |
This function helps to extract a certain property from an SDF file. Usually the molecule class, like "active/non-active" or a property of the molecule, like "biological activity", is also stored in the SDF file. These values often serve as targets for a prediction task. This function is a small wrapper that extracts the information.
getMoleculePropertyFromSDF(sdfile,property)
sdfile |
A character containing the name of the SDF file. |
property |
The name of the slot in the SDF. |
A character vector with one value per molecule.
Guenter Klambauer <rchemcpp@bioinf.jku.at>
sdfolder <- system.file("extdata",package="Rchemcpp") sdf <- list.files(sdfolder,full.names=TRUE,pattern="tiny") activity <- getMoleculePropertyFromSDF(sdf,"Activity")