chemaxon.marvin.calculations
Class logDPlugin

java.lang.Object
  chemaxon.marvin.plugin.CalculatorPlugin
      chemaxon.marvin.calculations.logDPlugin

public class logDPlugin

extends CalculatorPlugin

Plugin class for logD calculation.

API usage example:

	// instantiate plugin
	logDPlugin plugin = new logDPlugin();

	// set parameters
	plugin.setCloridIonConcentration(0.2);
	plugin.setNaKIonConcentration(0.2);
      plugin.setpHLower(3.0);
      plugin.setpHUpper(6.0);
      plugin.setpHStep(1.0);

	MolImporter importer = new MolImporter("targets.sdf");
	Molecule mol = null;
	while ((mol = importer.read()) != null) {
	    // set molecule and run calculation
	    plugin.setMolecule(mol);
	    plugin.run();
	    
	    double[] pHs = plugin.getpHs();
	    double[] logDs = plugin.getlogDs();

	    // get and print logD values
	    for (int i=0; i < pHs.length; ++i) {

		double pH = pHs[i];
		double logD = logDs[i];

		System.out.println(pH+", "+logD);
	    }
	}
	importer.close();
 

Another example showing logD calculation at a single pH value:

	// instantiate plugin
	logDPlugin plugin = new logDPlugin();

      // set pH
      plugin.setpH(3.0);

      // set the input molecule
      plugin.setMolecule(mol);

	// run the calculation
	plugin.run();

	// get result
	double logD = plugin.getlogD();

	// print result
	System.out.println("logD at pH 3.0: "+logD);
 




Version:
  
4.1.1. 08/28/2006
Author:
  
Nora Mate










Field Summary

 
Fields inherited from class chemaxon.marvin.plugin.CalculatorPlugin
ATOM, BLUE, CALCRGB_OFF, COVALENT_HYDRATION_ERROR_REMARK, CRITICAL_ERROR_MSG, EPSILON, INCORRECT_AROMATIC_NITROGEN_REMARK, INSTABLE_TAUTOMERIC_FORM_REMARK, LM, MAX_CALL_COUNT, MOLECULE, NAN, PLUGIN_CLASS_KEY, PLUGIN_DIR, RED
 



Constructor Summary
logDPlugin()



          Constructor.
 



Method Summary




 double
calclogD(double pH)



          Returns the logD value at fixed pH.



 void
checkMolecule(Molecule mol)



          Checks the input molecule.



 java.lang.String
getErrorMessage()



          Returns the calculation error information message if run()
 returned false (calculation error): hydrogen valence error.



protected  Molecule
getImageMolecule()



          Returns the molecule to be used for legend image.



 double
getlogD()



          Returns the logD value for the pH specified in setpH(double).



 double[]
getlogDs()



          Returns the logD array.



 double[]
getpHs()



          Returns the pH array.



 double[]
getReflogDs()



          Returns the reference logD array.



 double[]
getRefpHs()



          Returns the reference pH array.



 java.lang.String
getRemark()



          Returns the calculation remark:
 checks for erronous aromatic nitrogens, 
 instable tautomeric forms and
 covalent hydration errors.



 java.lang.Object
getResult(java.lang.Object type,
          int index)



          Returns the result item for the specified type and index.



 java.lang.Object
getResult(java.lang.Object type,
          java.lang.String arg)



          Returns the result item for the specified pH.



 java.lang.String
getResultAsString(java.lang.Object type,
                  int index,
                  java.lang.Object result)



          Returns the specified result in String format.



 int
getResultCount(java.lang.Object type)



          Returns the number of result items for the given result key.



 int
getResultDomain(java.lang.Object type)



          Returns the calculation domain CalculatorPlugin.ATOM or 
 CalculatorPlugin.MOLECULE.



 java.lang.Object[]
getResultTypes()



          Returns the result types.



 boolean
run()



          Runs the logD calculation.



 void
setCloridIonConcentration(double c)



          Sets the Cl- concentration (default: 0.1).



protected  void
setInputMolecule(Molecule mol)



          Sets the input molecule.



 void
setNaKIonConcentration(double c)



          Sets the Na+, K+ concentration (default: 0.1).



 void
setParameters(java.util.Properties params)



          Sets the input parameters for the plugin.



 void
setpH(double pH)



          Sets a single pH value for the logD calculation.



 void
setpHLower(double lower)



          Sets pH lower limit (default: 0.0).



 void
setpHStep(double step)



          Sets pH step to be taken between the pH lower and upper limits
 (default: 1.0).



 void
setpHUpper(double upper)



          Sets pH upper limit (default: 14.0).



 void
standardize(Molecule mol)



          Standardizes the molecule.



 boolean
validate(java.lang.String license)



          Validates the plugin license key.


 
Methods inherited from class chemaxon.marvin.plugin.CalculatorPlugin
checkLicense, checkType, create, createStandardizedMolecule, dehydrogenize, format, format, format, format, getAtomCount, getAtomIndex, getCalcMolecule, getDisplayMolecule, getDoublePrecision, getMainMolecule, getpH, getPluginResource, getResult, getResult, getResultAsRGB, getResultAsRGB, getResultAsString, getResultCount, getResultDomain, getResultMolecule, getResultMolecules, getResultsAsRGB, getResultsAsRGB, getResultsAsString, getResultsAsString, getTypeString, getWarningMessage, handlesMultiFragmentMolecules, isInputMoleculeAromatized, isLicenseKeySet, isMsCalc, isNegligibleResult, isOK, isRgrouped, loadClass, readAttribute, removeWhitespace, saveLicense, setDoublePrecision, setDoublePrecision, setDoublePrecision, setLicense, setMolecule, setMolecule, setMolecule, setProgressMonitor, standardizeIonicGroups, standardizeNeutralGroups
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 








Constructor Detail



logDPlugin
public logDPlugin()

Constructor.
 Creates the charge calculator object.






Method Detail



validate
public boolean validate(java.lang.String license)

Validates the plugin license key.


Overrides:
validate in class CalculatorPlugin


Parameters:
license - is the license key to be checked
Returns:
true if the license key is correct





setParameters
public void setParameters(java.util.Properties params)
                   throws PluginException

Sets the input parameters for the plugin.
 Charge parameters and value ranges:
 

 
precision: 0-8 or inf 
 (number of displayed fractional digits, inf for unrounded value)
 
anion: Cl- ion concentration (default: 0.1)
 
kation: Na+ plus K+ ion concentration (default: 0.1)
 
pH: pH value - calculate logD at a single pH
 
lower: pH lower limit (default: 0.0)
 
upper: pH upper limit (default: 14.0)
 
count: pH step size between lower and upper limits (default: 0.5)
 
ref1-ref4: reference pH values
 


Overrides:
setParameters in class CalculatorPlugin


Parameters:
params - is the parameter table
Throws:
PluginException - on error





setCloridIonConcentration
public void setCloridIonConcentration(double c)

Sets the Cl- concentration (default: 0.1).


Parameters:
c - is the concentration





setNaKIonConcentration
public void setNaKIonConcentration(double c)

Sets the Na+, K+ concentration (default: 0.1).


Parameters:
c - is the concentration





setpHLower
public void setpHLower(double lower)

Sets pH lower limit (default: 0.0).


Parameters:
lower - is the pH lower limit





setpHUpper
public void setpHUpper(double upper)

Sets pH upper limit (default: 14.0).


Parameters:
upper - is the pH upper limit





setpHStep
public void setpHStep(double step)

Sets pH step to be taken between the pH lower and upper limits
 (default: 1.0).


Parameters:
step - is the pH step





setpH
public void setpH(double pH)

Sets a single pH value for the logD calculation.


Parameters:
pH - is the pH value





checkMolecule
public void checkMolecule(Molecule mol)
                   throws PluginException

Checks the input molecule.
 Throws exception if the molecule is RxnMolecule,
 if the molecule contains R-groups or if the molecule consists of 
 more than one fragments.


Overrides:
checkMolecule in class CalculatorPlugin


Parameters:
mol - is the input molecule
Throws:
PluginException - with error message for the user if the molecule is refused





setInputMolecule
protected void setInputMolecule(Molecule mol)
                         throws PluginException

Sets the input molecule.


Specified by:
setInputMolecule in class CalculatorPlugin


Parameters:
mol - is the (standardized) input molecule
Throws:
PluginException - on error





run
public boolean run()
            throws PluginException

Runs the logD calculation.


Specified by:
run in class CalculatorPlugin



Returns:
true if the calculation was successful, false on calculation problems
Throws:
PluginException - on error
See Also:
CalculatorPlugin.getErrorMessage()





getErrorMessage
public java.lang.String getErrorMessage()

Returns the calculation error information message if run()
 returned false (calculation error): hydrogen valence error.


Overrides:
getErrorMessage in class CalculatorPlugin



Returns:
the calculation error information message





getRemark
public java.lang.String getRemark()

Returns the calculation remark:
 checks for erronous aromatic nitrogens, 
 instable tautomeric forms and
 covalent hydration errors.


Overrides:
getRemark in class CalculatorPlugin



Returns:
the calculation remark





calclogD
public double calclogD(double pH)
                throws PluginException

Returns the logD value at fixed pH.


Parameters:
pH - is the pH value
Returns:
the logD value at the given pH
Throws:
PluginException - on error





getResultTypes
public java.lang.Object[] getResultTypes()

Returns the result types.
 Possible result types: "logD", "reflogD".


Overrides:
getResultTypes in class CalculatorPlugin



Returns:
the result types





getRefpHs
public double[] getRefpHs()

Returns the reference pH array.



Returns:
the reference pH array





getReflogDs
public double[] getReflogDs()

Returns the reference logD array.



Returns:
the reference logD array





getlogD
public double getlogD()

Returns the logD value for the pH specified in setpH(double).



Returns:
the logD value





getpHs
public double[] getpHs()

Returns the pH array.



Returns:
the pH array





getlogDs
public double[] getlogDs()

Returns the logD array.



Returns:
the logD array





getResultDomain
public int getResultDomain(java.lang.Object type)

Returns the calculation domain CalculatorPlugin.ATOM or 
 CalculatorPlugin.MOLECULE.
 logD returns CalculatorPlugin.MOLECULE.


Overrides:
getResultDomain in class CalculatorPlugin


Parameters:
type - is the result type
Returns:
CalculatorPlugin.MOLECULE
See Also:
CalculatorPlugin.getResultTypes()





getResultCount
public int getResultCount(java.lang.Object type)

Returns the number of result items for the given result key.
 logD returns 1.


Overrides:
getResultCount in class CalculatorPlugin


Parameters:
type - is the result type
Returns:
the number of result items
See Also:
CalculatorPlugin.getResultTypes()





getResult
public java.lang.Object getResult(java.lang.Object type,
                                  int index)
                           throws PluginException

Returns the result item for the specified type and index.
 logD returns the main or reference (pH, logD) arrays as
 a double[2][] with the 0-th element being the pH 
 array and the 1-st element being the logD array.


Overrides:
getResult in class CalculatorPlugin


Parameters:
type - is the result type: "logD" or "reflogD"
index - is the result index
Returns:
the result item for the specified type and index
Throws:
PluginException - if the result cannot be returned
See Also:
CalculatorPlugin.getResultTypes()





getResult
public java.lang.Object getResult(java.lang.Object type,
                                  java.lang.String arg)
                           throws PluginException

Returns the result item for the specified pH.


Overrides:
getResult in class CalculatorPlugin


Parameters:
type - is the result type (not used)
arg - is the pH as string
Returns:
the result item for the specified pH
Throws:
PluginException - if the result cannot be returned
See Also:
CalculatorPlugin.getResultTypes()





getResultAsString
public java.lang.String getResultAsString(java.lang.Object type,
                                          int index,
                                          java.lang.Object result)
                                   throws PluginException

Returns the specified result in String format.
 logD returns the rounded (pH, logD) value pairs in string format:
 the values are rounded using the 'precision' input parameter
 that determines the number of fractional digits displayed,
 pH and logD are separated by a tab character.


Overrides:
getResultAsString in class CalculatorPlugin


Parameters:
type - is the result type
index - is the result index
result - is the result item
Returns:
the specified result in String format
Throws:
PluginException - if an invalid result item is given





getImageMolecule
protected Molecule getImageMolecule()
                             throws PluginException

Returns the molecule to be used for legend image.



Returns:
the image molecule
Throws:
PluginException - on error





standardize
public void standardize(Molecule mol)

Standardizes the molecule. 
 This is done by performing the transformations necessary
 to run the plugin (e.g. aromatize, dehydrogenize, bring nitro groups to 
 common form). Apart from the default standardization (aromatize and nitro)
 removes explicit hydrogens. Does AROM_BASIC aromatization.


Overrides:
standardize in class CalculatorPlugin


Parameters:
mol - is the molecule to be standardized