Bio.PDB.Structure.Elements

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

Documentation

type Element = ByteString

Type alias for Element names.

assignElement :: Atom -> Element

Given a PDB Atom extract or guess its Element name.

guessElement :: ByteString -> Element

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

atomicNumber :: Element -> Int

Atomic number of a given element

atomicMass :: Element -> Double

Atomic mass of a given element in g/mol

covalentRadius :: (Eq a1, Fractional a, Show a1, IsString a1) => a1 -> a

Covalent radius of an element with a given name.

maxCovalentRadius :: Double

vanDerWaalsRadius :: Element -> Double

Van der Waals radius of the given element

maxVanDerWaalsRadius :: Double