public class LipinskiRuleOfFiveDescriptor
extends java.lang.Object
Constructor and Description |
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LipinskiRuleOfFiveDescriptor()
*******************************************
|
Modifier and Type | Method and Description |
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int |
calculate(double xlogPvalue,
int acceptors,
int donors,
double mwvalue,
double rotatablebonds) |
int |
calculate(org.openscience.cdk.interfaces.IAtomContainer molecule) |
void |
resetRuleOfFiveDescriptor(double xlogPvalue,
int acceptors,
int donors,
double mwvalue,
double rotatablebonds) |
public LipinskiRuleOfFiveDescriptor()
public void resetRuleOfFiveDescriptor(double xlogPvalue, int acceptors, int donors, double mwvalue, double rotatablebonds)
xlogPvalue
- overwrite default getXlogP cutoff for lipinski ruleacceptors
- overwrite default Hydrogen bond acceptors cutoff for
lipinski ruledonors
- overwrite default Hydrogen bond donors cutoff for lipinski
rulemwvalue
- overwrite default molecular weight cutoff for lipinski
rulerotatablebonds
- overwrite default rotatablebonds cutoff for
lipinski rulepublic int calculate(org.openscience.cdk.interfaces.IAtomContainer molecule) throws java.lang.Exception
molecule
- java.lang.Exception
- *public int calculate(double xlogPvalue, int acceptors, int donors, double mwvalue, double rotatablebonds)
xlogPvalue
- acceptors
- donors
- mwvalue
- rotatablebonds
-