parse.smiles {rcdk} | R Documentation |
This function parses a SMILES string to generate an
IAtomContainer
object. Note that the resultant molecule will
not have any 2D or 3D coordinates.
parse.smiles(smiles, parser)
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 |
A jobjRef
to a CDK IAtomContainer
object
Rajarshi Guha (rguha@indiana.edu)
get.smiles
,
get.smiles.parser
,
view.molecule.2d