parse.smiles

smiles

A reference to an object of class
  <code>IChemObjecBuilder</code> that can be obtained from
  <code><a href="/link/get.smiles.parser?package=rcdk&version=2.7" rd-options="" data-mini-rdoc="rcdk::get.smiles.parser">get.smiles.parser</a></code>. If this argument is not specified,
  then a parser will be created automatically. 

parser

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

programming

This package allows the user to access functionality in the
 CDK, a Java framework for cheminformatics. This allows the user to load
 molecules, evaluate fingerprints, calculate molecular descriptors and so on. 
 In addition the CDK API allows the user to view structures in 2D.

parse.smiles: Parse a SMILES String

Description

Usage

Arguments

Value

See Also