Interface IRGroupList
- All Known Implementing Classes:
RGroupList
public interface IRGroupList
Represents a list of Rgroup substitutes to be associated with some key in an
IRGroupQuery
.- Author:
- John Mayfield
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Method Summary
Modifier and TypeMethodDescriptionOccurrence required: n : exactly n ; n - m : n through m ; > n : greater than n ; < n : fewer than n ; default (blank) is > 0 ; Any non-contradictory combination of the preceding values is also allowed; for example "1, 3-7, 9, >11".int
Access the dependant Rgroup number if R1 then R2.int
Get the Rgroup number, for example R1 => 1.Access the list of possible RGroups.boolean
isRestH()
Indicates that sites labeled with this Rgroup may only be substituted with a member of the Rgroup or with hydrogen.matchOccurence
(int maxAttachments) Matches the 'occurrence' condition with a provided maximum number of RGroup attachments.
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Method Details
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getRGroupNumber
int getRGroupNumber()Get the Rgroup number, for example R1 => 1.- Returns:
- the Rgroup number
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getRequiredRGroupNumber
int getRequiredRGroupNumber()Access the dependant Rgroup number if R1 then R2.- Returns:
- the required Rgroup number.
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getRGroups
Access the list of possible RGroups.- Returns:
- the rgroups.
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isRestH
boolean isRestH()Indicates that sites labeled with this Rgroup may only be substituted with a member of the Rgroup or with hydrogen. -
matchOccurence
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.- Parameters:
maxAttachments
- number of attachments- Returns:
- valid values by combining a max for R# with the occurrence cond.
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getOccurrence
String getOccurrence()Occurrence required:- n : exactly n ;
- n - m : n through m ;
- > n : greater than n ;
- < n : fewer than n ;
- default (blank) is > 0 ;
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