parse.smiles {rcdk}R Documentation

Parse a SMILES String

Description

This function parses a SMILES string to generate an IAtomContainer object. Note that the resultant molecule will not have any 2D or 3D coordinates.

Usage

parse.smiles(smiles, parser)

Arguments

smiles A SMILES string
parser A reference to an object of class IChemObjecBuilder that can be obtained from get.smiles.parser. If this argument is not specified, then a parser will be created automatically. However this is inefficient if you are parsing many SMILES. In such a case create your own parser and supply it as this argument

Value

A jobjRef to a CDK IAtomContainer object

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

get.smiles, get.smiles.parser, view.molecule.2d


[Package rcdk version 2.8.1 Index]