@PublicAPI public class ECFPFeature extends java.lang.Object
ECFPFeatureLookup
Modifier and Type | Method and Description |
---|---|
int |
getBitPosition()
Gets the generated bit position for this ECFP feature.
|
MolAtom |
getCenterAtom()
Gets the center atom of the represented substructure.
|
int |
getDiameter()
Gets the diameter of the represented substructure.
|
int |
getIdentifier()
Gets the generated integer identifier for this ECFP feature.
|
Molecule |
getSubstructure()
Gets the corresponding substructure as a
Molecule object. |
public MolAtom getCenterAtom()
public int getDiameter()
public Molecule getSubstructure()
Molecule
object.
The returned structure contains a copy of the represented circular atom neighborhood
from the original input molecule. The designated center atom and its neighboring
atoms and bonds are stored up to the given diameter. The "borders" of the
substructure are represented by ANY atoms and ANY bonds.
Note that the ECFP generation method does not recognize rings in the molecule. However, this function is intended to give back a real substructure of the input molecule, so it handles rings as they appear in the molecule. It means that the returned substructure can contain more structural information than actually captured by the ECFP feature.
For example, let us consider a carbon atom of a cyclohexane. The corresponding substructural features
with diameter 0, 2, 4, 6 are represented as follows (in SMARTS format):
*~[#6]~*
; *~[#6]C[#6]~*
; *~1~[#6]CCC[#6]~1
;
C1CCCCC1
, respectively.
This function builds a new Molecule
object each time it is called.
You should store its result instead of multiple calls.
public int getIdentifier()
public int getBitPosition()
0
and length - 1
,
where length
denotes the length of the binary representation
according to the current ECFP configuration.