Package org.openscience.cdk.isomorphism.matchers

Class RGroupList

java.lang.Object
org.openscience.cdk.isomorphism.matchers.RGroupList
All Implemented Interfaces:
IRGroupList
public class RGroupList extends Object implements IRGroupList
Represents a list of Rgroup substitutes to be associated with some RGroupQuery.
Author:
Mark Rijnbeek
Source code:
main
Belongs to CDK module:
isomorphism
Keywords:
Rgroup, R group, R-group

  • Field Details

    • DEFAULT_OCCURRENCE

      public static final String DEFAULT_OCCURRENCE
      Default value for occurrence field.
      See Also:

  • Constructor Details

    • RGroupList

      public RGroupList(int rGroupNumber)
      Default constructor.

    • RGroupList

      public RGroupList(int rGroupNumber, boolean restH, String occurrence, int requiredRGroupNumber) throws CDKException
      Constructor with attributes given.
      Parameters:
      rGroupNumber - R-Group number
      restH - restH
      occurrence - occurrence
      requiredRGroupNumber - number of other R-Group required
      Throws:
      CDKException

  • Method Details

    • setRGroupNumber

      public void setRGroupNumber(int rGroupNumber)
      Setter for rGroupNumber, checks for valid range. Spec: "value from 1 to 32 *, labels position of Rgroup on root."
      Parameters:
      rGroupNumber - R-Group number

    • getRGroupNumber

      public int getRGroupNumber()
      Description copied from interface: IRGroupList
      Get the Rgroup number, for example R1 => 1.
      Specified by:
      getRGroupNumber in interface IRGroupList
      Returns:
      the Rgroup number

    • setRestH

      public void setRestH(boolean restH)

    • isRestH

      public boolean isRestH()
      Description copied from interface: IRGroupList
      Indicates that sites labeled with this Rgroup may only be substituted with a member of the Rgroup or with hydrogen.
      Specified by:
      isRestH in interface IRGroupList

    • setRequiredRGroupNumber

      public void setRequiredRGroupNumber(int rGroupNumberImplicated)

    • getRequiredRGroupNumber

      public int getRequiredRGroupNumber()
      Description copied from interface: IRGroupList
      Access the dependant Rgroup number if R1 then R2.
      Specified by:
      getRequiredRGroupNumber in interface IRGroupList
      Returns:
      the required Rgroup number.

    • setRGroups

      public void setRGroups(List<IRGroup> rGroups)

    • getRGroups

      public List<IRGroup> getRGroups()
      Description copied from interface: IRGroupList
      Access the list of possible RGroups.
      Specified by:
      getRGroups in interface IRGroupList
      Returns:
      the rgroups.

    • getOccurrence

      public String getOccurrence()
      Returns the occurrence value.
      Specified by:
      getOccurrence in interface IRGroupList
      Returns:
      occurrence

    • setOccurrence

      public void setOccurrence(String occurrence) throws CDKException
      Picky setter for occurrence fields. Validates user input to be conform the (Symyx) specification.
      Parameters:
      occurrence - occurence value
      Throws:
      CDKException

    • isValidOccurrenceSyntax

      public static boolean isValidOccurrenceSyntax(String occ)
      Validates the occurrence value.
      • n : exactly n ;
      • n - m : n through m ;
      • > n : greater than n ;
      • < n : fewer than n ;
      • default (blank) is > 0 ;
      Any combination of the preceding values is also allowed; for example "1, 3-7, 9, >11".
      Parameters:
      occ - String to validate.
      Returns:
      true if valid String provided.

    • matchOccurence

      public List<Integer> matchOccurence(int maxAttachments)
      Matches the 'occurrence' condition with a provided maximum number of RGroup attachments. Returns the valid occurrences (numeric) for these two combined. If none found, returns empty list.
      Example: if R1 occurs 3 times attached to some root structure, then stating ">5" as an occurrence for that RGoupList does not make sense: the example R1 can occur 0..3 times. Empty would be returned.
      If the occurence would be >2, then 3 would be returned. Etcetera.
      Specified by:
      matchOccurence in interface IRGroupList
      Parameters:
      maxAttachments - number of attachments
      Returns:
      valid values by combining a max for R# with the occurrence cond.

    • equals

      public boolean equals(Object obj)
      Overrides:
      equals in class Object

    • hashCode

      public int hashCode()
      Overrides:
      hashCode in class Object