Class Mol2FileParser

    • Constructor Detail

      • Mol2FileParser

        public Mol2FileParser()
    • Method Detail

      • getChargeType

        public static java.lang.String getChargeType​(int type)
      • save

        public void save​(Molecule3D mol,
                         java.io.Writer writer)
                  throws java.lang.Exception
        Overrides:
        save in class AbstractParser
        Throws:
        java.lang.Exception
      • save

        public void save​(java.util.List<Molecule3D> mols,
                         java.io.Writer writer)
                  throws java.lang.Exception
        Description copied from class: AbstractParser
        If not subclassed, save the files separately
        Overrides:
        save in class AbstractParser
        Throws:
        java.lang.Exception
      • save

        public void save​(java.util.List<Molecule3D> mols,
                         int chargeType,
                         java.io.Writer writer)
                  throws java.lang.Exception
        Writes also the partial charges
        Parameters:
        mols -
        chargeType -
        writer -
        Throws:
        java.lang.Exception
      • main

        public static void main​(java.lang.String[] args)
                         throws java.lang.Exception
        Throws:
        java.lang.Exception