readRmoleculeset {Rchemcpp} | R Documentation |
This function uses the ChemmineR package to read an SDF
file and converts it into an Rmoleculeset
that can
be used as input for the kernel functions sd2gram
,
sd2gramSpectrum
, ..., sd2gram3Dpharma
.
readRmoleculeset(sdfFileName, detectArom = TRUE, bound = Inf, type = 2)
sdfFileName |
The name of the SDF file containing the molecules. |
detectArom |
If the molecules in the SDF file have
no annotated aromatic bonds, the ChemmineR function
|
bound |
Detection of aromaticity can be time consuming if the molecules are large. Detection is only done if the number of atoms is below the given number. (Default = Inf). |
type |
Experimental parameter to switch between to types of the function. (Default = 2). |
An instance of Rmoleculeset.
Guenter Klambauer <rchemcpp@bioinf.jku.at>