Class StereoCheckUtility


  • @PublicAPI
    @Deprecated
    public class StereoCheckUtility
    extends Object
    Deprecated.
    Will be removed from the public API.
    Utility class for stereo chemistry checkers
    Since:
    5.10
    • Constructor Detail

      • StereoCheckUtility

        public StereoCheckUtility()
        Deprecated.
    • Method Detail

      • isStereo

        public static boolean isStereo​(Molecule mol)
        Deprecated.
        Gets whether the molecule is stereo
        Parameters:
        mol - the target molecule
        Returns:
        whether the molecule is stereo
      • getRSChiralCenters

        public static List<MolAtom> getRSChiralCenters​(Molecule mol)
        Deprecated.
        Gets the (R) and (S) chiral centers of the molecule
        Parameters:
        mol - the target molecule
        Returns:
        the (R) and (S) chiral centers of the molecule
      • getUndefinedRSChiralCenters

        public static List<MolAtom> getUndefinedRSChiralCenters​(Molecule mol)
        Deprecated.
        Gets the undefined (R) and (S) chiral centers of the molecule
        Parameters:
        mol - the target molecule
        Returns:
        the undefined (R) and (S) chiral centers of the molecule
      • getNotAbsoluteRSChiralCenters

        public static List<MolAtom> getNotAbsoluteRSChiralCenters​(Molecule mol)
        Deprecated.
        Gets the not absolute (contains non-"and" enhanced) (R) or (S) chiral centers
        Parameters:
        mol - the target molecule
        Returns:
        the not absolute (contains non-"and" enhanced) (R) or (S) chiral centers
      • getNotAbsoluteRSChiralCenters

        public static List<MolAtom> getNotAbsoluteRSChiralCenters​(List<MolAtom> allRSChiralCenters)
        Deprecated.
        Gets the not absolute (contains non-"and" enhanced) (R) or (S) chiral centers
        Parameters:
        allRSChiralCenters - list of chiral center atoms
        Returns:
        the not absolute (contains non-"and" enhanced) (R) or (S) chiral centers
      • getrsChiralCenters

        public static List<MolAtom> getrsChiralCenters​(Molecule mol)
        Deprecated.
        Gets the (r) and (s) stereo centers of the molecule
        Parameters:
        mol - the target molecule
        Returns:
        the (r) and (s) stereo centers of the molecule
      • getUndefinedrsChiralCenters

        public static List<MolAtom> getUndefinedrsChiralCenters​(Molecule mol)
        Deprecated.
        Gets the undefined (r) and (s) stereo centers of the molecule
        Parameters:
        mol - the target molecule
        Returns:
        the undefined (r) and (s) stereo centers of the molecule