public class RGroup extends Object
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() |
IAtomContainer |
getGroup() |
IAtom |
getSecondAttachmentPoint() |
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()
public void setSecondAttachmentPoint(IAtom secondAttachmentPoint)
public IAtom getSecondAttachmentPoint()
public void setGroup(IAtomContainer group)
public IAtomContainer getGroup()
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