Class RgroupAttachmentFixer

  • All Implemented Interfaces:
    StructureFixer

    @PublicAPI
    public class RgroupAttachmentFixer
    extends AbstractStructureFixer
    A descendant of AbstractStructureFixer that can fix attachment errors in R-group definition members. Errors are fixed according to the corresponding R-atoms, provided that they have the same number of bonds with the same bond types.

    R-group definition members are fixed as follows:

    • superfluous attachment points are removed;
    • missing attachment points are added if their positions can be determined unambiguously (with respect to valences);
    • the type of attachment bonds are set according to the bonds of the R-atoms.
    Since:
    Marvin 5.6
    • Constructor Detail

      • RgroupAttachmentFixer

        public RgroupAttachmentFixer()
    • Method Detail

      • fix

        public boolean fix​(StructureCheckerResult result)
        Description copied from interface: StructureFixer
        Fixes one molecule problem identified by the result
        Parameters:
        result - is an instance of StructureCheckerResult which identifies the problem
        Returns:
        true if the fix was successful false otherwise