Module

ValidatedMolecule

Package
purescript-validated-molecule
Repository
lukasturcani/validated-molecule

Allows the creation of validated molecular structures.

#atom Source

atom :: ChemicalSymbol -> Position -> Atom

Create an Atom.

#bond Source

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

Create a Bond

#molecule Source

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

Create a validated molecule.

#atoms Source

atoms :: Molecule -> Array MoleculeAtom

Get the atoms of a molecule.

#bonds Source

bonds :: Molecule -> Array MoleculeBond

Get the bonds of a molecule.

#atom1 Source

atom1 :: MoleculeBond -> MoleculeAtom

Get the first atom of a bond.

#atom2 Source

atom2 :: MoleculeBond -> MoleculeAtom

Get the second atom of a bond.

#order Source

order :: MoleculeBond -> BondOrder

Get the bond order of a bond.

#id Source

id :: MoleculeAtom -> AtomId

Get the id of an atom.

#chemicalSymbol Source

chemicalSymbol :: MoleculeAtom -> ChemicalSymbol

Get the chemical symbol of an atom.

#position Source

position :: MoleculeAtom -> Position

Get the position of an atom.

Re-exports from ValidatedMolecule.Internal.Atom

#Atom Source

data Atom

Re-exports from ValidatedMolecule.Internal.Bond

#Bond Source

data Bond

Re-exports from ValidatedMolecule.Internal.Molecule

#MoleculeBond Source

#MoleculeAtom Source

#Molecule Source

#AtomId Source

type AtomId = Int