readRmoleculeset: Generating an Rmoleculeset from an SDF file
In Rchemcpp: Similarity measures for chemical compounds

Description Usage Arguments Value Author(s)

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.

1 2	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 `rings` is used for detecting aromaticity. (Default = TRUE).
`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).