Class CnsMpo

java.lang.Object
chemaxon.calculations.cnsmpo.CnsMpo

@PublicApi public class CnsMpo extends Object
CNS MPO score calculator.

Scientific paper: https://pubs.acs.org/doi/pdf/10.1021/acschemneuro.6b00029

  • Method Details

    • properties

      public Map<CnsMpoFunction,CnsMpo.Property> properties()
      Returns the calculated phys-chem properties and scores.
    • score

      public double score()
      Calculates the CNS MPO score from properties.
      Returns:
      the sum of property"s scores
    • calculate

      public static CnsMpo calculate(Molecule molecule)
      Calculates the CNS MPO properties and scores of the given molecule.
      Parameters:
      molecule - input structure
      Returns:
      the CNS MPO