| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/factory/ |
| H A D | SubStructureSearchAlgorithmsTest.java | 65 IAtomContainer queryac = sp.parseSmiles("CCCOCC(C)=C"); in testInit_3args_1() local
83 IAtomContainer queryac = sp.parseSmiles("CCCOCC(C)=C"); in testInit_3args_2() local
102 IAtomContainer queryac = sp.parseSmiles("CCCOCC(C)=C"); in testInit_3args_3() local
138 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFragmentSize() local
174 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetEnergyScore() local
192 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstMapping() local
211 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllMapping() local
233 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstAtomMapping() local
252 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllAtomMapping() local
274 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetReactantMolecule() local
[all …]
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/ |
| H A D | SMSDTest.java | 86 IAtomContainer queryac = sp.parseSmiles("CCCOCC(C)=C"); in testInit_3args_1() local
103 IAtomContainer queryac = sp.parseSmiles("CCCOCC(C)=C"); in testInit_3args_2() local
147 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSet_IAtomContainer_IAtomContainer() local
191 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSet_MolHandler_MolHandler() local
209 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllAtomMapping() local
239 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllMapping() local
261 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstAtomMapping() local
279 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstMapping() local
313 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFragmentSize() local
347 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetEnergyScore() local
[all …]
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/algorithm/rgraph/ |
| H A D | CDKMCSHandlerTest.java | 70 IAtomContainer queryac = null; in testSearchMCS() local
91 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSet_IAtomContainer_IAtomContainer() local
137 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSet_MolHandler_MolHandler() local
154 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllAtomMapping() local
173 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllMapping() local
194 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstAtomMapping() local
215 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstMapping() local
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| H A D | CDKMCSTest.java | 331 IAtomContainer queryac = sp.parseSmiles("C1CCCC1"); in testAnyAtomAnyBondCase() local
346 IAtomContainer queryac = sp.parseSmiles("C1CCCC1"); in testFirstArgumentMustNotBeAnQueryAtomContainer() local
365 IAtomContainer queryac = sp.parseSmiles("[H]"); in testSingleAtomMatching1() local
386 IAtomContainer queryac = sp.parseSmiles("C"); in testSingleAtomMatching2() local
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/algorithm/mcsplus/ |
| H A D | MCSPlusHandlerTest.java | 72 IAtomContainer queryac = null; in testSearchMCS() local
93 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSet_IAtomContainer_IAtomContainer() local
138 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSet_MolHandler_MolHandler() local
157 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllAtomMapping() local
181 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllMapping() local
203 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstAtomMapping() local
223 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstMapping() local
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/filters/ |
| H A D | ChemicalFiltersTest.java | 74 IAtomContainer queryac = sp.parseSmiles("CCCOCC(C)=C"); in testSortResultsByStereoAndBondMatch() local
96 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSortResultsByFragments() local
117 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSortResultsByEnergies() local
180 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetSortedEnergy() local
198 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetSortedFragment() local
216 IAtomContainer queryac = sp.parseSmiles("CCCOCC(C)=C"); in testGetStereoMatches() local
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/algorithm/vflib/ |
| H A D | VFlibMCSHandlerTest.java | 88 IAtomContainer queryac = null; in testSearchMCS() local
111 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSet_IAtomContainer_IAtomContainer() local
157 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSet_MolHandler_MolHandler() local
174 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllAtomMapping() local
194 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllMapping() local
214 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstAtomMapping() local
234 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstMapping() local
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| H A D | VFlibTurboHandlerTest.java | 79 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testIsSubgraph() local
96 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSet_IAtomContainer_IAtomContainer() local
139 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testSet_MolHandler_MolHandler() local
155 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllAtomMapping() local
174 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetAllMapping() local
193 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstAtomMapping() local
212 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testGetFirstMapping() local
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| /dports/science/cdk/cdk-cdk-2.3/base/test-standard/src/test/java/org/openscience/cdk/isomorphism/ |
| H A D | UniversalIsomorphismTesterTest.java | 425 IAtomContainer queryac = sp.parseSmiles("C1CCCC1"); in testAnyAtomAnyBondCase() local
439 IAtomContainer queryac = sp.parseSmiles("C1CCCC1"); in testFirstArgumentMustNotBeAnQueryAtomContainer() local
484 IAtomContainer queryac = sp.parseSmiles("[H]"); in testSingleAtomMatching1() local
505 IAtomContainer queryac = sp.parseSmiles("C"); in testSingleAtomMatching2() local
532 IAtomContainer queryac = sp.parseSmiles("C"); in testSingleAtomMatching3() local
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/interfaces/ |
| H A D | AbstractSubGraphTest.java | 79 IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); in testIsSubgraph() local
|