fingerprinters.geometrical
Class Encoding3D
java.lang.Object
fingerprinters.EncodingFingerprint
fingerprinters.geometrical.Encoding3D
- Direct Known Subclasses:
- Encoding3DAtomPair, Encoding3DAtomTriple, Encoding3DCATS, Encoding3DMolprint, Encoding3DPharmacophore2Point, Encoding3DPharmacophore3Point
public abstract class Encoding3D
- extends EncodingFingerprint
Methods inherited from class java.lang.Object |
equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Encoding3D
public Encoding3D()
computeDistanceMatrix
public int[][] computeDistanceMatrix(org.openscience.cdk.interfaces.IAtomContainer ac)
- computes the distance matrix of all atoms corrected by stretching factor
and mathematically rounded
- Parameters:
ac
-
- Returns:
getDistanceCutoff
public double getDistanceCutoff()
getStretchingFactor
public double getStretchingFactor()
setDistanceCutoff
public void setDistanceCutoff(double distanceCutoff)
setStretchingFactor
public void setStretchingFactor(double StretchingFactor)