Class FeatureCalculator


  • public class FeatureCalculator
    extends java.lang.Object
    calculates features for all atoms in a molecule: H-bond acceptors/donors, negatively/positively ionizable, aromatic, lipophilic
    Author:
    joel
    • Constructor Detail

    • Method Detail

      • calculate

        public void calculate()
      • getAtomFunctionalities

        public int[][] getAtomFunctionalities()