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 1.2.2 Index]