radium-0.7: Chemistry

Safe HaskellSafe
LanguageHaskell2010

Radium.Formats.Smiles

Description

Module Radium.Formats.Smiles Copyright : Copyright (C) 2014 Krzysztof Langner License : BSD3

Maintainer : Krzysztof Langner klangner@gmail.com Stability : alpha Portability : portable

SMILES is popular format for describing the structure of chemical molecules. http:/en.wikipedia.orgwiki/Simplified_molecular-input_line-entry_system

Synopsis

Documentation

data Smiles Source #

This model describes molecules with valence bounds

Constructors

SmilesRing Atom Int Smiles 
Smiles Atom 

readSmiles :: String -> Either String Smiles Source #

Parses textual representation

writeSmiles :: Smiles -> String Source #

Convert SMILES to the string