Safe Haskell | Safe |
---|---|
Language | Haskell2010 |
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
- data Smiles
- = SmilesRing Atom Int Smiles
- | Smiles Atom
- readSmiles :: String -> Either String Smiles
- writeSmiles :: Smiles -> String
Documentation
This model describes molecules with valence bounds
SmilesRing Atom Int Smiles | |
Smiles Atom |
writeSmiles :: Smiles -> String Source #
Convert SMILES to the string