hPDB- Protein Databank file format library

Safe HaskellNone



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



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 -> Element 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 :: (IsString a, Show a, Fractional t, Eq a) => a -> t 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.