get_canonical_smiles {DeepPINCS}R Documentation

Convert SMILES strings to canonical SMILES strings

Description

There may be many different ways to construct the SMILES string for a given molecule. A canonical representation is a unique ordering of the atoms for a given molecular graph.

Usage

get_canonical_smiles(smiles)

Arguments

smiles

SMILES strings

Value

canonical representation of SMILES

Author(s)

Dongmin Jung

References

Leach, A. R., & Gillet, V. J. (2007). An introduction to chemoinformatics. Springer.

See Also

rcdk::parse.smile, rcdk::get.smiles, rcdk::smiles.flavors

Examples

get_canonical_smiles(example_cpi[1, 1])

[Package DeepPINCS version 1.2.0 Index]