R: Create Smiles String from aminoacid sequences

aaSMILES {Peptides} | R Documentation

## Create Smiles String from aminoacid sequences

### Description

This function converts peptides with aminoacid one-letter abbreviations into smiles strings to represent the structure.

### Usage

    aaSMILES(seq)

### Arguments

`seq` | character vector with one-letter aminoacid codes

### Details

The output can be stored in a .smi file and converted using openbabel to drawings of the peptides.

### Value

character vector with smiles strings

### Examples

    aaSMILES("AA")
    # [1] "N[C@]([H])(C)C(=O)N[C@]([H])(C)C(=O)O"
    aaSMILES(c("AA", "GG"))
    # [1] "N[C@]([H])(C)C(=O)N[C@]([H])(C)C(=O)O" "NCC(=O)NCC(=O)O"

[Package Peptides version 2.4.4 Index]