Package chemaxon.marvin.calculations
Class AlignmentPlugin
java.lang.Object
chemaxon.marvin.plugin.CalculatorPlugin
chemaxon.marvin.calculations.AlignmentPlugin
- All Implemented Interfaces:
TaggedCalculator
,chemaxon.license.Licensable
Plugin layer for the
AlignmentAPI
- Since:
- Marvin 5.2
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Nested Class Summary
Nested classes/interfaces inherited from class chemaxon.marvin.plugin.CalculatorPlugin
CalculatorPlugin.HydrogenData
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Field Summary
Fields inherited from class chemaxon.marvin.plugin.CalculatorPlugin
ATOM, BLUE, CALCRGB_OFF, COVALENT_HYDRATION_ERROR_REMARK, CRITICAL_ERROR_MSG, EPSILON, explicitHydrogens, INCORRECT_AROMATIC_NITROGEN_REMARK, INSTABLE_TAUTOMERIC_FORM_REMARK, KEEP_HYDROGENS, keepHydrogens, licenseEnvironment, MOLECULE, MOLECULES, NAN, PLUGIN_CLASS_KEY, PLUGIN_DIR, RED, TRUE
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Constructor Summary
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Method Summary
Modifier and TypeMethodDescriptionReturns the product identifier of the plugin as given byLicenseManager
.Returns the result molecule for display.Object[]
Returns the result types.double
Returns the calculation warning information message.boolean
Returnstrue
if the plugin handles multifragment molecules,false
otherwise.boolean
run()
Runs the tool.void
protected void
setInputMolecule
(Molecule mol) Sets the input molecule.void
setMinimumCommonSize
(int mcsSize) Deprecated, for removal: This API element is subject to removal in a future version.void
setParameters
(Properties params) Sets the input parameters for the plugin.void
Sets a progress observer to be used inrun()
to display progress status.void
setRingFlexibility
(int size, int rotBondCount) If BOTH the two parameters is true for the ring then the ring is treated flexible.void
standardize
(Molecule mol) Standardizes the molecule by performing the transformations necessary to run the plugin (aromatize, dehydrogenize, bring nitro groups to common form, ...).Methods inherited from class chemaxon.marvin.plugin.CalculatorPlugin
addHeavyAtomLimitChecker, addInputChecker, arrangeHydrogenIncerments, canRepeat, checkLicense, checkMolecule, checkType, containsCoordinateBond, containsMulticenterSgroup, containsPseudoAtom, containsSRUSgroup, create, create, createModifiedInputMolecule, createStandardizedMolecule, createStandardizedMolecule, dehydrogenize, format, format, format, format, getAtomCount, getAtomIndex, getAtomIndexMap, getAtomIndexMapping, getCalcMolecule, getDisplayMolecule, getDocument, getDoublePrecision, getErrorMessage, getExplicitHydrogenData, getInputMolDim, getMainMolecule, getOriginalMolecule, getpH, getPluginResource, getQueryMoleculeErrorMessage, getRemark, getResult, getResult, getResult, getResult, getResultAsRGB, getResultAsRGB, getResultAsString, getResultAsString, getResultCount, getResultCount, getResultDomain, getResultDomain, getResultMessage, getResultMolecules, getResultsAsRGB, getResultsAsRGB, getResultsAsString, getResultsAsString, getResultSource, getTypeString, isInputMoleculeAromatized, isLicensed, isMsCalc, isMultiThreadedRunEnabled, isNegligibleResult, isOK, isRgrouped, loadClass, loadPluginClass, loadPluginClass, readAttribute, removeWhitespace, restoreExplicitHydrogens, setAtomIndexMap, setChemicalTermsArgument, setChemicalTermsParameters, setDoublePrecision, setDoublePrecision, setDoublePrecision, setKeepHydrogens, setLicenseEnvironment, setMolecule, setMolecule, setMolecule, setMolecule, standardizeIonicGroups
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
Methods inherited from interface chemaxon.calculator.TaggedCalculator
tags
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Field Details
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STEP_DEFAULT
public static final int STEP_DEFAULT- See Also:
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Constructor Details
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AlignmentPlugin
public AlignmentPlugin()
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Method Details
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handlesMultiFragmentMolecules
public boolean handlesMultiFragmentMolecules()Description copied from class:CalculatorPlugin
Returnstrue
if the plugin handles multifragment molecules,false
otherwise. In the latter case the plugin takes the fragment with more atoms if a multifragment molecule is given as input. The default implementation returnsfalse
.- Overrides:
handlesMultiFragmentMolecules
in classCalculatorPlugin
- Returns:
- true if the plugin handles multifragment molecules, false otherwise
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getProductName
Description copied from class:CalculatorPlugin
Returns the product identifier of the plugin as given byLicenseManager
. The name is used by theCalculatorPlugin.isLicensed()
method.- Specified by:
getProductName
in classCalculatorPlugin
- Returns:
- product identifier or a default string
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getResultTypes
Returns the result types. Possible result types: refractivity,increments,inch- Overrides:
getResultTypes
in classCalculatorPlugin
- Returns:
- the result types
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setInputMolecule
Description copied from class:CalculatorPlugin
Sets the input molecule.- Specified by:
setInputMolecule
in classCalculatorPlugin
- Parameters:
mol
- is the input molecule- Throws:
PluginException
- on error
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setProgressMonitor
Sets a progress observer to be used inrun()
to display progress status. Short calculations may ignore the observer object. The default implementation does nothing.- Overrides:
setProgressMonitor
in classCalculatorPlugin
- Parameters:
pmon
- is the progress monitor, may benull
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getWarningMessage
Returns the calculation warning information message.- Overrides:
getWarningMessage
in classCalculatorPlugin
- Returns:
- the calculation warning information message
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getResultMolecule
Description copied from class:CalculatorPlugin
Returns the result molecule for display. Atomic results are stored in atom extra labels (MolAtom.getExtraLabel()
). Molecular results are stored in molecule properties with keys being the result types (MPropHandler.convertToString(MPropertyContainer, String)
).- Overrides:
getResultMolecule
in classCalculatorPlugin
- Returns:
- the result molecule
- Throws:
PluginException
- on error
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setAccuracyMode
- Throws:
PluginException
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setRingFlexibility
public void setRingFlexibility(int size, int rotBondCount) If BOTH the two parameters is true for the ring then the ring is treated flexible.- Parameters:
size
- atomcount above the ring is flexiblerotBondCount
- rotatable bond count in the ring above which the ring is flexible
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setMinimumCommonSize
@Deprecated(forRemoval=true) @SubjectToRemoval(date=JUL_01_2025) public void setMinimumCommonSize(int mcsSize) throws PluginException Deprecated, for removal: This API element is subject to removal in a future version.No effect. Will be removed in later releases.- Throws:
PluginException
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setParameters
Sets the input parameters for the plugin.- Overrides:
setParameters
in classCalculatorPlugin
- Parameters:
params
- is the parameter table- Throws:
PluginException
- on error
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run
Description copied from class:CalculatorPlugin
Runs the tool.- Specified by:
run
in classCalculatorPlugin
- Returns:
- true if the calculation was successful, false on calculation problems
- Throws:
PluginException
- on error- See Also:
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getVolumeTanimoto
public double getVolumeTanimoto() -
standardize
Description copied from class:CalculatorPlugin
Standardizes the molecule by performing the transformations necessary to run the plugin (aromatize, dehydrogenize, bring nitro groups to common form, ...). This implementation performs the following transformations:- aromatization
- nitro group transformation:
[O-:1][N+:2] >> [O:1]=[N:2]
,[NH1+:1][O-:2] >> [H:3][O:2][N:1]
- sulphynil group transformation:
[#6][S+:1]([#6])[#8-:2] >> [#6][S:1]([#6])=[O:2]
- Overrides:
standardize
in classCalculatorPlugin
- Parameters:
mol
- is the molecule to be standardized
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