rcdk (version 3.1.8.1)

parse.smiles: Parse a Vector of SMILES Strings

Description

This function parses a vector of SMILES strings to generate a list of IAtomContainer objects. Note that the resultant molecule will not have any 2D or 3D coordinates.

Note that the molecules obtained from this method will not have any aromaticity perception, atom typing or isotopic configuration done on them. This is in contrast to the load.molecules method. Thus, you should perform these steps manually on the molecules.

Usage

parse.smiles(smiles)

Arguments

smiles

A SMILES string

Value

• A list of jobjRefs to their corresponding CDK IAtomContainer objects. If a SMILES string could not be parsed, NA is returned instead.

See Also

load.molecules, get.smiles, get.smiles.parser, view.molecule.2d, do.aromaticity, do.typing, do.isotopes

Examples

smiles <- c('CCC', 'c1ccccc1', 'C(C)(C=O)C(CCNC)C1CC1C(=O)')
mol <- parse.smiles(smiles[1])
mols <- parse.smiles(smiles)