Chem.QSAR.HAcceptor

Functionality for counting the number of hydrogen bond acceptors
in a molecule.

Like in the CDK, a H-acceptor is either
 * a non-positively charge oxygen that is not an aromatic ether
   nor adjacent to a nitrogen
 * a non-positively charge nitrogen that is not adjacent to an oxygen

Definitions

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

  True, if the atom at the given node is a hydrogen bond acceptor.
  
  Like in the CDK, an H-acceptor is either
   * a non-positively charge oxygen that is not an aromatic ether
     nor adjacent to a nitrogen
   * a non-positively charge nitrogen that is not adjacent to an oxygen

Totality: total
Visibility: export

hAcceptorCount : Cast e Elem => IGraph k (AromBond b) (Atom e Charge p r h t c l) -> Nat

  Returns the number of H-acceptors counted in the graph.
  
  See also `isHAcceptor` for the rules about what counts as an H-acceptor.

Totality: total
Visibility: export