$darkmode
DENOPTIM
Public Member Functions | Private Attributes | List of all members
denoptim.fragmenter.FragmenterToolsTest Class Reference

Unit test for fragmenter's tools. More...

Collaboration diagram for denoptim.fragmenter.FragmenterToolsTest:
[legend]

Public Member Functions

void testGetMatchingBonds () throws Exception
 
void testExploreHapticity () throws Exception
 Works on this system. More...
 
void testExploreConnectivity () throws Exception
 
void testFilterFragment () throws Exception
 
void testGetMWSlotIdentifier () throws Exception
 

Private Attributes

IChemObjectBuilder builder = SilentChemObjectBuilder.getInstance()
 Private builder of atom containers. More...
 

Detailed Description

Unit test for fragmenter's tools.

Definition at line 38 of file FragmenterToolsTest.java.

Member Function Documentation

◆ testExploreConnectivity()

void denoptim.fragmenter.FragmenterToolsTest.testExploreConnectivity ( ) throws Exception

Definition at line 224 of file FragmenterToolsTest.java.

References denoptim.fragmenter.FragmenterToolsTest.builder, and denoptim.fragmenter.FragmenterTools.exploreConnectivity().

Here is the call graph for this function:

◆ testExploreHapticity()

void denoptim.fragmenter.FragmenterToolsTest.testExploreHapticity ( ) throws Exception

Works on this system. 

   A          B
 C-C-C     C-C-C-C-O-O
  |/       |/_/
   Ru-------Fe___
  /|       /|\ \ \
 C-C      C-C-C-C-C-S-S 
  C           D

Definition at line 111 of file FragmenterToolsTest.java.

References denoptim.fragmenter.FragmenterToolsTest.builder, and denoptim.fragmenter.FragmenterTools.exploreHapticity().

Here is the call graph for this function:

◆ testFilterFragment()

void denoptim.fragmenter.FragmenterToolsTest.testFilterFragment ( ) throws Exception

Definition at line 271 of file FragmenterToolsTest.java.

References denoptim.graph.Fragment.addAP(), denoptim.fragmenter.FragmenterToolsTest.builder, denoptim.constants.DENOPTIMConstants.DUMMYATMSYMBOL, denoptim.fragmenter.FragmenterTools.filterFragment(), denoptim.graph.APClass.make(), denoptim.programs.fragmenter.FragmenterParameters.setFragRejectionSMARTS(), denoptim.programs.fragmenter.FragmenterParameters.setFragRetentionSMARTS(), denoptim.programs.fragmenter.FragmenterParameters.setMaxFragHeavyAtomCount(), denoptim.programs.fragmenter.FragmenterParameters.setMinFragHeavyAtomCount(), denoptim.programs.fragmenter.FragmenterParameters.setRejectedAPClassCombinations(), denoptim.programs.fragmenter.FragmenterParameters.setRejectedAPClasses(), denoptim.programs.fragmenter.FragmenterParameters.setRejectedElements(), denoptim.programs.fragmenter.FragmenterParameters.setRejectedFormulaLessThan(), denoptim.programs.fragmenter.FragmenterParameters.setRejectedFormulaMoreThan(), denoptim.programs.fragmenter.FragmenterParameters.setRejectWeirdIsotopes(), and denoptim.graph.Vertex.BBType.UNDEFINED.

Here is the call graph for this function:

◆ testGetMatchingBonds()

void denoptim.fragmenter.FragmenterToolsTest.testGetMatchingBonds ( ) throws Exception

Definition at line 49 of file FragmenterToolsTest.java.

References denoptim.fragmenter.FragmenterToolsTest.builder, and denoptim.fragmenter.FragmenterTools.getMatchingBondsAllInOne().

Here is the call graph for this function:

◆ testGetMWSlotIdentifier()

void denoptim.fragmenter.FragmenterToolsTest.testGetMWSlotIdentifier ( ) throws Exception

Definition at line 545 of file FragmenterToolsTest.java.

References denoptim.fragmenter.FragmenterToolsTest.builder, denoptim.constants.DENOPTIMConstants.DUMMYATMSYMBOL, denoptim.fragmenter.FragmenterTools.getMWSlotIdentifier(), and denoptim.graph.Vertex.BBType.UNDEFINED.

Here is the call graph for this function:

Member Data Documentation

◆ builder

IChemObjectBuilder denoptim.fragmenter.FragmenterToolsTest.builder = SilentChemObjectBuilder.getInstance()
private

Private builder of atom containers.

Definition at line 44 of file FragmenterToolsTest.java.

Referenced by denoptim.fragmenter.FragmenterToolsTest.testExploreConnectivity(), denoptim.fragmenter.FragmenterToolsTest.testExploreHapticity(), denoptim.fragmenter.FragmenterToolsTest.testFilterFragment(), denoptim.fragmenter.FragmenterToolsTest.testGetMatchingBonds(), and denoptim.fragmenter.FragmenterToolsTest.testGetMWSlotIdentifier().

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