Chem.Aromaticity

Definitions

record AromBond : Type -> Type

Totality: total
Visibility: public export
Constructor: 

AB : a -> Bool -> AromBond a

Projections:

.arom : AromBond a -> Bool

.type : AromBond a -> a

Hints:

Cast a BondOrder => Cast (AromBond a) BondOrder

Eq a => Eq (AromBond a)

Ord a => Ord (AromBond a)

Show a => Show (AromBond a)

.type : AromBond a -> a

Totality: total
Visibility: public export

type : AromBond a -> a

Totality: total
Visibility: public export

.arom : AromBond a -> Bool

Totality: total
Visibility: public export

arom : AromBond a -> Bool

Totality: total
Visibility: public export

isAromatic : IGraph k (AromBond e) n -> Fin k -> Bool

  True, if the given node is connected to at least one aromatic edge.

Totality: total
Visibility: export

record AromBonds : Type

  Bonds count similar to `AtomType.Bonds` but including a counter for
  aromatic bonds.

Totality: total
Visibility: public export
Constructor: 

ABS : Nat -> Nat -> Nat -> Nat -> AromBonds

Projections:

.arom : AromBonds -> Nat

.double : AromBonds -> Nat

.single : AromBonds -> Nat

.triple : AromBonds -> Nat

.single : AromBonds -> Nat

Totality: total
Visibility: public export

single : AromBonds -> Nat

Totality: total
Visibility: public export

.arom : AromBonds -> Nat

Totality: total
Visibility: public export

arom : AromBonds -> Nat

Totality: total
Visibility: public export

.double : AromBonds -> Nat

Totality: total
Visibility: public export

double : AromBonds -> Nat

Totality: total
Visibility: public export

.triple : AromBonds -> Nat

Totality: total
Visibility: public export

triple : AromBonds -> Nat

Totality: total
Visibility: public export

numBonds : AromBonds -> Nat

  Total number of bonds

Totality: total
Visibility: export

totalBondOrder : AromBonds -> Nat

  Total bond order
  
  Note: This assumes that there is a reasonable configuration of aromatic
        bonds (2 or 3). Otherwise, aromatic bonds are just ignored.

Totality: total
Visibility: export

aromatizeI : (n -> Maybe Nat) -> IGraph k e n -> IGraph k (AromBond e) n

  Perceives aromaticity for a mol graph using the given contribution
  function.

Totality: total
Visibility: export

aromatize : (n -> Maybe Nat) -> Graph e n -> Graph (AromBond e) n

  Perceives aromaticity for a mol graph using the given contribution
  function.

Totality: total
Visibility: export

atomType : Cast e Elem => Atom e Charge p r h AtomType c l -> Maybe Nat

Totality: total
Visibility: export

0 KAtom : Type -> Type -> Type -> Type -> Type -> Type -> Type -> Type

Totality: total
Visibility: public export

kekulize : Cast b BondOrder => (b -> b) -> Graph b (KAtom e c p r h ch l) -> Graph b (KAtom e c p r h ch l)

Totality: total
Visibility: export