uk.ac.cam.ch.wwmm.opsin
Class StereochemistryTest

java.lang.Object
  extended by uk.ac.cam.ch.wwmm.opsin.StereochemistryTest

public class StereochemistryTest
extends java.lang.Object


Constructor Summary
StereochemistryTest()
           
 
Method Summary
 void applyStereochemistryCis()
           
 void applyStereochemistryLocantedE()
           
 void applyStereochemistryLocantedRS()
           
 void applyStereochemistryLocantedZ()
           
 void applyStereochemistryTrans()
           
 void applyStereochemistryUnlocantedE()
           
 void applyStereochemistryUnlocantedZ()
           
static void cleanUp()
           
 void findStereoCentresBromoChloroFluoroMethane()
           
 void findStereoCentresBut2ene()
           
 void findStereoCentresNacetylleucine()
           
static void setup()
           
 void testAchiralDueToResonance()
           
 void testAchiralDueToTautomerism()
           
 void testAtomParityEquivalence1()
           
 void testAtomParityEquivalence2()
           
 void testChiralAtomWhichBecomesAchiral()
           
 void testChiralBondWhichBecomesAchiral()
           
 void testCIPpriority1()
           
 void testCIPpriority10()
           
 void testCIPpriority11()
           
 void testCIPpriority12()
           
 void testCIPpriority13()
           
 void testCIPpriority14()
           
 void testCIPpriority2()
           
 void testCIPpriority3()
           
 void testCIPpriority4()
           
 void testCIPpriority5()
           
 void testCIPpriority6()
           
 void testCIPpriority7()
           
 void testCIPpriority8()
           
 void testCIPpriority9()
           
 void testCisTransAmbiguous()
           
 void testCisTransUnambiguous()
           
 void testFindPseudoAsymmetricCarbon1()
           
 void testFindPseudoAsymmetricCarbon2()
           
 void testIsTetrahedral()
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

StereochemistryTest

public StereochemistryTest()
Method Detail

setup

public static void setup()
                  throws NameToStructureException
Throws:
NameToStructureException

cleanUp

public static void cleanUp()

findStereoCentresBromoChloroFluoroMethane

public void findStereoCentresBromoChloroFluoroMethane()

findStereoCentresNacetylleucine

public void findStereoCentresNacetylleucine()

findStereoCentresBut2ene

public void findStereoCentresBut2ene()

applyStereochemistryLocantedZ

public void applyStereochemistryLocantedZ()
                                   throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

applyStereochemistryLocantedE

public void applyStereochemistryLocantedE()
                                   throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

applyStereochemistryUnlocantedZ

public void applyStereochemistryUnlocantedZ()
                                     throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

applyStereochemistryUnlocantedE

public void applyStereochemistryUnlocantedE()
                                     throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

applyStereochemistryCis

public void applyStereochemistryCis()
                             throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

applyStereochemistryTrans

public void applyStereochemistryTrans()
                               throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

applyStereochemistryLocantedRS

public void applyStereochemistryLocantedRS()
                                    throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority1

public void testCIPpriority1()
                      throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority2

public void testCIPpriority2()
                      throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority3

public void testCIPpriority3()
                      throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority4

public void testCIPpriority4()
                      throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority5

public void testCIPpriority5()
                      throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority6

public void testCIPpriority6()
                      throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority7

public void testCIPpriority7()
                      throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority8

public void testCIPpriority8()
                      throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority9

public void testCIPpriority9()
                      throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority10

public void testCIPpriority10()
                       throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority11

public void testCIPpriority11()
                       throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority12

public void testCIPpriority12()
                       throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority13

public void testCIPpriority13()
                       throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCIPpriority14

public void testCIPpriority14()
                       throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testAtomParityEquivalence1

public void testAtomParityEquivalence1()

testAtomParityEquivalence2

public void testAtomParityEquivalence2()

testCisTransUnambiguous

public void testCisTransUnambiguous()
                             throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testCisTransAmbiguous

public void testCisTransAmbiguous()
                           throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testChiralAtomWhichBecomesAchiral

public void testChiralAtomWhichBecomesAchiral()
                                       throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testChiralBondWhichBecomesAchiral

public void testChiralBondWhichBecomesAchiral()
                                       throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testIsTetrahedral

public void testIsTetrahedral()
                       throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testAchiralDueToResonance

public void testAchiralDueToResonance()
                               throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testAchiralDueToTautomerism

public void testAchiralDueToTautomerism()
                                 throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testFindPseudoAsymmetricCarbon1

public void testFindPseudoAsymmetricCarbon1()
                                     throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException

testFindPseudoAsymmetricCarbon2

public void testFindPseudoAsymmetricCarbon2()
                                     throws uk.ac.cam.ch.wwmm.opsin.StructureBuildingException
Throws:
uk.ac.cam.ch.wwmm.opsin.StructureBuildingException