Class DiastereotopicAtomID


  • public class DiastereotopicAtomID
    extends java.lang.Object
    • Constructor Detail

      • DiastereotopicAtomID

        public DiastereotopicAtomID()
    • Method Detail

      • getAtomIds

        public static java.lang.String[] getAtomIds​(StereoMolecule molecule)
      • addMissingChirality

        public static void addMissingChirality​(StereoMolecule molecule,
                                               int esrType)
        The problem is that sometimes we need to add chiral bond that was not planned because it is the same group This is the case for example for the valine where the 2 C of the methyl groups are diastereotopic
        Parameters:
        molecule -
      • addMissingChirality

        public static void addMissingChirality​(StereoMolecule molecule)
      • test

        public static java.lang.String test​(StereoMolecule molecule)
      • markDiastereotopicAtoms

        public static void markDiastereotopicAtoms​(StereoMolecule molecule)
        In order to debug we could number the group of diastereotopic atoms
        Parameters:
        molecule -