readRmoleculeset

The name of the SDF file containing
  the molecules.

sdfFileName

If the molecules in the SDF file have
  no annotated aromatic bonds, the ChemmineR function
  <code>rings</code> is used for detecting aromaticity. (Default
  = TRUE).

detectArom

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).

bound

Experimental parameter to switch between to
  types of the function. (Default = 2).

type


  This function uses the ChemmineR package to read an SDF
  file and converts it into an <code>Rmoleculeset</code> that can
  be used as input for the kernel functions <code>sd2gram</code>,
  <code>sd2gramSpectrum</code>, ..., <code>sd2gram3Dpharma</code>.


The Rchemcpp package implements the marginalized graph
kernel and extensions, Tanimoto kernels, graph kernels,
pharmacophore and 3D kernels suggested for measuring the
similarity of molecules.

Guenter Klambauer

Rchemcpp

Similarity measures for chemical compounds

readRmoleculeset function

This function uses the ChemmineR package to read an SDF
  file and converts it into an <code>Rmoleculeset</code> that can
  be used as input for the kernel functions <code>sd2gram</code>,
  <code>sd2gramSpectrum</code>, ..., <code>sd2gram3Dpharma</code>.

readRmoleculeset: Generating an Rmoleculeset from an SDF file

Description

Usage

Arguments

Value