aaSMILES: Create Smiles String from aminoacid sequences

In Peptides: Calculate Indices and Theoretical Physicochemical Properties of Protein Sequences

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"

Peptides documentation built on May 31, 2023, 9:47 p.m.