@PublicAPI public class MinMaxDistance extends java.lang.Object
Modifier and Type | Field and Description |
---|---|
static double |
WEIGHT |
Constructor and Description |
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MinMaxDistance() |
Modifier and Type | Method and Description |
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double |
calcMaxDist() |
double |
calcMinDist()
Calculates the minimum distance between two atoms in the molecule.
|
double |
getMaxGradLimit() |
java.util.Collection<AlignmentMolecule> |
getMolecules() |
chemaxon.marvin.alignment.NodeColor |
getNodeColor() |
AlignmentProperties.NodeType |
getNodeType() |
int |
getStepLimit() |
int |
getTimeLimit() |
boolean |
isLicensed() |
void |
resetMap() |
void |
setAromatize(boolean arg0)
Deprecated.
|
void |
setAtom1(int atom1) |
void |
setAtom2(int atom2) |
void |
setDehidrogenize(boolean arg0)
Deprecated.
|
void |
setFlexibleRingRotatableBondCount(int arg0) |
void |
setFlexibleRingSize(int arg0) |
void |
setLicenseEnvironment(java.lang.String arg0) |
void |
setMinDistTryCount(int minDistTryCount) |
void |
setMolecule(Molecule m) |
void |
setNodeType(AlignmentProperties.NodeType arg0) |
void |
setProgressMonitor(MProgressMonitor arg0) |
void |
setProperty(AlignmentProperties arg0) |
void |
setProximity(chemaxon.marvin.alignment.AlignmentProperties.ProximityPotentialType arg0) |
void |
setStepLimit(int arg0) |
void |
setTimeLimit(int arg0) |
public static final double WEIGHT
public void setMolecule(Molecule m) throws chemaxon.marvin.alignment.AlignmentException
chemaxon.marvin.alignment.AlignmentException
public void setAtom1(int atom1)
public void setAtom2(int atom2)
public void setMinDistTryCount(int minDistTryCount)
minDistTryCount
- number of extra trials. Before every extra trial, the
conformation modified using random dihedralspublic double calcMinDist() throws chemaxon.marvin.alignment.AlignmentException
AlignmentException
public double calcMaxDist() throws chemaxon.marvin.alignment.AlignmentException
chemaxon.marvin.alignment.AlignmentException
public void resetMap()
public void setProperty(AlignmentProperties arg0)
public double getMaxGradLimit()
public AlignmentProperties.NodeType getNodeType()
public chemaxon.marvin.alignment.NodeColor getNodeColor()
@Deprecated public void setAromatize(boolean arg0)
@Deprecated public void setDehidrogenize(boolean arg0)
public void setFlexibleRingSize(int arg0)
public void setFlexibleRingRotatableBondCount(int arg0)
public java.util.Collection<AlignmentMolecule> getMolecules()
public boolean isLicensed()
isLicensed
in interface chemaxon.license.Licensable
public void setLicenseEnvironment(java.lang.String arg0)
setLicenseEnvironment
in interface chemaxon.license.Licensable
public int getStepLimit()
public void setStepLimit(int arg0)
public int getTimeLimit()
public void setNodeType(AlignmentProperties.NodeType arg0)
public void setTimeLimit(int arg0)
public void setProgressMonitor(MProgressMonitor arg0)
public void setProximity(chemaxon.marvin.alignment.AlignmentProperties.ProximityPotentialType arg0)