readRmoleculeset {Rchemcpp} | R Documentation

## Generating an Rmoleculeset from an SDF file

### Description

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`.

### Usage

      readRmoleculeset(sdfFileName, detectArom = TRUE,
        bound = Inf, type = 2)

### Arguments

`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).

### Value

An instance of Rmoleculeset.

### Author(s)

Guenter Klambauer <rchemcpp@bioinf.jku.at>

[Package Rchemcpp version 2.20.1 Index]