Chem.QSAR.Util

Utilities for computing molecular descriptors

Definitions

elemAt : IGraph k b (Atom e c p r h t ch l) -> Cast e Elem => Fin k -> Elem

  Returns the element at the given position

Totality: total
Visibility: export

isElem : IGraph k b (Atom e c p r h t ch l) -> Cast e Elem => Elem -> Fin k -> Bool

  True, if the given node is an atom of the given element

Totality: total
Visibility: export

hasElem : IGraph k b (Atom e c p r h t ch l) -> Cast e Elem => Elem -> AssocList k b -> Bool

  True, if the given list of neighbours points to at least one
  element of the given type

Totality: total
Visibility: export

hasNeighbour : IGraph k b (Atom e c p r h t ch l) -> Cast e Elem => Cast b BondOrder => Elem -> BondOrder -> Fin k -> Bool

  True, if the given list of neighbours points to at least one
  element of the given type, bound via a bond of the given order

Totality: total
Visibility: export

countElems : IGraph k b (Atom e c p r h t ch l) -> Cast e Elem => Elem -> AssocList k b -> Nat

  Counts the number of neighbours pointing to an element of the
  given type.

Totality: total
Visibility: export

countNonHs : IGraph k b (Atom e c p r h t ch l) -> Cast e Elem => AssocList k b -> Nat

  Counts the number of non-hydrogen neighbours

Totality: total
Visibility: export

heavyDegree : IGraph k b (Atom e c p r h t ch l) -> Cast e Elem => Fin k -> Nat

  Number of non-hydrogens bound to the given node

Totality: total
Visibility: export

maxBondOrder : IGraph k b (Atom e c p r h t ch l) -> Cast b BondOrder => Fin k -> BondOrder

  Maximum order of bonds connecting the given node

Totality: total
Visibility: export

isAmideBond : IGraph k b (Atom e c p r h t ch l) -> Cast e Elem => Cast b BondOrder => Fin k -> Fin k -> Bool

  True, if the bond connecting the two nodes `x` and `y` is an
  amide bond. We assume, that it has already been verified that x and
  are connected via a single bond.

Totality: total
Visibility: export

bonds : Cast b BondOrder => HCount -> AssocList k b -> Bonds

  Accumulates the total bond count from an atoms neighbours and the implicit
  hydrogen count.

Totality: total
Visibility: export

nonAromaticBonds : Cast b BondOrder => HCount -> AssocList k (AromBond b) -> Bonds

  Like `bonds` but counts only non-aromatic bonds.

Totality: total
Visibility: export

numNeighbours : Atom e c p r HCount t ch l -> AssocList k b -> Nat

  Total number of neighbours of an atom (including implicit hydrogens)

Totality: total
Visibility: export