Chem.QSAR.HDonor

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

Like in the CDK, a H-donor is either
 * a non-negatively charge oxygen bound to at least on hydrogen
 * a non-negatively charge nitrogen bound to at least on hydrogen

Definitions

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

  True, if the atom at the given node is a hydrogen bond donor.
  
  Like in the CDK, a H-donor is either
   * a non-negatively charge oxygen bound to at least on hydrogen
   * a non-negatively charge nitrogen bound to at least on hydrogen

Totality: total
Visibility: export

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

  Returns the number of H-donors counted in the graph.
  
  See also `isHDonor` for the rules about what counts as an H-donor.

Totality: total
Visibility: export