Chem.QSAR.TPSA

Definitions

tpsaContrib : Cast e Elem => Cast b BondOrder => IGraph k (AromBond b) (Atom e Charge p r HCount t ch l) -> Fin k -> Double

  Computes the contribution to the total polar surface area (TPSA)
  from a single atom.

Totality: total
Visibility: export

tpsa : Cast e Elem => Cast b BondOrder => IGraph k (AromBond b) (Atom e Charge p r HCount t ch l) -> Double

  Computes the total polar surface area (TPSA) of a molecule.

Totality: total
Visibility: export