hPDB- Protein Databank file format library

Safe HaskellNone



Basic properties of chemical Elements as suggested by Cambridge Structural Database.

NOTE: This module contains functions that could use hash tables for the lookup instead. See https://ghc.haskell.org/trac/ghc/ticket/10565



type Element = ByteString Source #

Type alias for Element names.

assignElement :: Atom -> Element Source #

Given a PDB Atom extract or guess its Element name.

guessElement :: ByteString -> ByteString Source #

Guessing an Element name from PDB Atom name. Returns empty string, if Element can't be guessed.

atomicNumber :: Element -> Int Source #

Atomic number of a given element

atomicMass :: Element -> Double Source #

Atomic mass of a given element in g/mol

covalentRadius :: Element -> Double Source #

Covalent radius of an element with a given name.

maxCovalentRadius :: Double Source #

Upper bound of covalentRadius.

vanDerWaalsRadius :: Element -> Double Source #

Van der Waals radius of the given element

maxVanDerWaalsRadius :: Double Source #

Upper bound of vanDerWaalsRadius.