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)

Arguments

smiles A SMILES string

Value

A jobjRef to a CDK IAtomContainer object

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

get.smiles, view.molecule.2d


[Package rcdk version 2.6.1 Index]