public class RGroup extends Object implements IRGroup
RGroupList
. The order of attachment points is provided (first and second only, conform RGFile spec). This order is relevant when the structure connects to the root with more than one bond.
See also RGroupList
and RGroupQuery
.
Modifier and Type | Field and Description |
---|---|
static String |
ROOT_LABEL
Standard label/title to be used for the root atom container.
|
Constructor and Description |
---|
RGroup() |
Modifier and Type | Method and Description |
---|---|
IAtom |
getFirstAttachmentPoint()
Get the first attachment point of the RGroup.
|
IAtomContainer |
getGroup()
Get the connection table of atoms/bonds for this Rgroup.
|
IAtom |
getSecondAttachmentPoint()
Get the optional second attachment point of the RGroup.
|
static String |
makeLabel(int rgroupNum)
Makes a label/title to be used for a substituent.
|
void |
setFirstAttachmentPoint(IAtom firstAttachmentPoint) |
void |
setGroup(IAtomContainer group) |
void |
setSecondAttachmentPoint(IAtom secondAttachmentPoint) |
public static final String ROOT_LABEL
public static String makeLabel(int rgroupNum)
rgroupNum
- R-Group number (1..32)public void setFirstAttachmentPoint(IAtom firstAttachmentPoint)
public IAtom getFirstAttachmentPoint()
IRGroup
getFirstAttachmentPoint
in interface IRGroup
public void setSecondAttachmentPoint(IAtom secondAttachmentPoint)
public IAtom getSecondAttachmentPoint()
IRGroup
getSecondAttachmentPoint
in interface IRGroup
public void setGroup(IAtomContainer group)
public IAtomContainer getGroup()
IRGroup
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