ValidatedMolecule

atom :: ChemicalSymbol -> Position -> Atom

Create an Atom.

bond :: BondOrder -> Atom1Id -> Atom2Id -> Bond

Create a Bond

molecule :: Array Atom -> Array Bond -> Maybe Molecule

Create a validated molecule.

atoms :: Molecule -> Array MoleculeAtom

Get the atoms of a molecule.

bonds :: Molecule -> Array MoleculeBond

Get the bonds of a molecule.

atom1 :: MoleculeBond -> MoleculeAtom

Get the first atom of a bond.

atom2 :: MoleculeBond -> MoleculeAtom

Get the second atom of a bond.

order :: MoleculeBond -> BondOrder

Get the bond order of a bond.

id :: MoleculeAtom -> AtomId

Get the id of an atom.

chemicalSymbol :: MoleculeAtom -> ChemicalSymbol

Get the chemical symbol of an atom.

position :: MoleculeAtom -> Position

Get the position of an atom.

data Atom

data Bond

data MoleculeBond

data MoleculeAtom

data Molecule

type AtomId = Int