denoptim.utils.MoleculeUtilsTest Class Reference

Unit test for DENOPTIMMoleculeUtils. More...

Collaboration diagram for denoptim.utils.MoleculeUtilsTest:

Public Member Functions
void	testGetPoint3d () throws Exception
void	testCalculateCentroid () throws Exception
void	testCalculateBondAngleAgreement () throws Exception
void	testFindAtomMapping () throws Exception
void	testFindAtomMappingChiral () throws Exception
void	testFindAtomMappingNoMatch () throws Exception
void	testFindAtomMappingWithMultipleMatches () throws Exception
void	testFindUniqueAtomMappingsMultipleOccurrences () throws Exception
void	testFindShortestPath () throws Exception

Private Member Functions
boolean	areCloseEnough (double a, double b)

Private Attributes
IChemObjectBuilder	builder = SilentChemObjectBuilder.getInstance()

Detailed Description

Unit test for DENOPTIMMoleculeUtils.

Author

Marco Foscato

Definition at line 52 of file MoleculeUtilsTest.java.

Member Function Documentation

areCloseEnough()

boolean denoptim.utils.MoleculeUtilsTest.areCloseEnough ( double  a, double  b  )

private

Definition at line 81 of file MoleculeUtilsTest.java.

Referenced by denoptim.utils.MoleculeUtilsTest.testCalculateCentroid(), and denoptim.utils.MoleculeUtilsTest.testGetPoint3d().

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testCalculateBondAngleAgreement()

void denoptim.utils.MoleculeUtilsTest.testCalculateBondAngleAgreement

(

)

throws Exception

Definition at line 106 of file MoleculeUtilsTest.java.

References denoptim.utils.MoleculeUtilsTest.builder, denoptim.utils.MoleculeUtils.calculateBondAngleAgreement(), and denoptim.utils.MoleculeUtils.normalizeBondAngleScore().

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testCalculateCentroid()

void denoptim.utils.MoleculeUtilsTest.testCalculateCentroid

(

)

throws Exception

Definition at line 90 of file MoleculeUtilsTest.java.

References denoptim.utils.MoleculeUtilsTest.areCloseEnough(), denoptim.utils.MoleculeUtilsTest.builder, and denoptim.utils.MoleculeUtils.calculateCentroid().

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testFindAtomMapping()

void denoptim.utils.MoleculeUtilsTest.testFindAtomMapping

(

)

throws Exception

Definition at line 242 of file MoleculeUtilsTest.java.

References denoptim.utils.MoleculeUtilsTest.builder, and denoptim.utils.MoleculeUtils.findBestAtomMapping().

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testFindAtomMappingChiral()

void denoptim.utils.MoleculeUtilsTest.testFindAtomMappingChiral

(

)

throws Exception

Definition at line 296 of file MoleculeUtilsTest.java.

References denoptim.utils.MoleculeUtilsTest.builder, denoptim.utils.MoleculeUtils.calculateBondAngleAgreement(), denoptim.utils.MoleculeUtils.findBestAtomMapping(), and denoptim.utils.MoleculeUtils.normalizeBondAngleScore().

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testFindAtomMappingNoMatch()

void denoptim.utils.MoleculeUtilsTest.testFindAtomMappingNoMatch

(

)

throws Exception

Definition at line 434 of file MoleculeUtilsTest.java.

References denoptim.utils.MoleculeUtilsTest.builder, and denoptim.utils.MoleculeUtils.findBestAtomMapping().

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testFindAtomMappingWithMultipleMatches()

void denoptim.utils.MoleculeUtilsTest.testFindAtomMappingWithMultipleMatches

(

)

throws Exception

Definition at line 464 of file MoleculeUtilsTest.java.

References denoptim.utils.MoleculeUtilsTest.builder, and denoptim.utils.MoleculeUtils.findBestAtomMapping().

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testFindShortestPath()

void denoptim.utils.MoleculeUtilsTest.testFindShortestPath

(

)

throws Exception

Definition at line 593 of file MoleculeUtilsTest.java.

References denoptim.utils.MoleculeUtilsTest.builder, and denoptim.utils.MoleculeUtils.findShortestPath().

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testFindUniqueAtomMappingsMultipleOccurrences()

void denoptim.utils.MoleculeUtilsTest.testFindUniqueAtomMappingsMultipleOccurrences

(

)

throws Exception

Definition at line 509 of file MoleculeUtilsTest.java.

References denoptim.utils.MoleculeUtilsTest.builder, and denoptim.utils.MoleculeUtils.findUniqueAtomMappings().

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testGetPoint3d()

void denoptim.utils.MoleculeUtilsTest.testGetPoint3d

(

)

throws Exception

Definition at line 59 of file MoleculeUtilsTest.java.

References denoptim.utils.MoleculeUtilsTest.areCloseEnough().

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Member Data Documentation

builder

IChemObjectBuilder denoptim.utils.MoleculeUtilsTest.builder = SilentChemObjectBuilder.getInstance()

private

Definition at line 54 of file MoleculeUtilsTest.java.

Referenced by denoptim.utils.MoleculeUtilsTest.testCalculateBondAngleAgreement(), denoptim.utils.MoleculeUtilsTest.testCalculateCentroid(), denoptim.utils.MoleculeUtilsTest.testFindAtomMapping(), denoptim.utils.MoleculeUtilsTest.testFindAtomMappingChiral(), denoptim.utils.MoleculeUtilsTest.testFindAtomMappingNoMatch(), denoptim.utils.MoleculeUtilsTest.testFindAtomMappingWithMultipleMatches(), denoptim.utils.MoleculeUtilsTest.testFindShortestPath(), and denoptim.utils.MoleculeUtilsTest.testFindUniqueAtomMappingsMultipleOccurrences().

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The documentation for this class was generated from the following file:

• /github/workspace/src/test/java/denoptim/utils/MoleculeUtilsTest.java