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Searched refs:getReactantMol (Results 1 – 3 of 3) sorted by relevance

/dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/smsd/algorithm/vflib/
H A DVFlibTurboHandler.java105 int commonAtomCount = checkCommonAtomCount(getReactantMol(), getProductMol()); in mcgregorFlag()
205 } else if (getReactantMol().getAtomCount() <= getProductMol().getAtomCount()) { in searchVFMappings()
218 if (mapper.hasMap(getReactantMol())) { in searchVFMappings()
219 Map<INode, IAtom> map = mapper.getFirstMap(getReactantMol()); in searchVFMappings()
231 … McGregor mgit = new McGregor(getReactantMol(), getProductMol(), mappings, isBondMatchFlag()); in searchMcGregorMapping()
264 Integer qIndex = Integer.valueOf(getReactantMol().indexOf(qAtom)); in setVFMappings()
304 qAtom = getReactantMol().getAtom(mapping.get(index)); in setMcGregorMappings()
347 …return (!allMCS.isEmpty() && allMCS.iterator().next().size() == getReactantMol().getAtomCount()) ?… in isSubgraph()
364 private IAtomContainer getReactantMol() { in getReactantMol() method in VFlibTurboHandler
H A DVFlibSubStructureHandler.java104 int commonAtomCount = checkCommonAtomCount(getReactantMol(), getProductMol()); in mcgregorFlag()
199 } else if (getReactantMol().getAtomCount() <= getProductMol().getAtomCount()) { in searchVFMappings()
212 if (mapper.hasMap(getReactantMol())) { in searchVFMappings()
213 List<Map<INode, IAtom>> maps = mapper.getMaps(getReactantMol()); in searchVFMappings()
243 Integer qIndex = Integer.valueOf(getReactantMol().indexOf(qAtom)); in setVFMappings()
289 …return (!allMCS.isEmpty() && allMCS.iterator().next().size() == getReactantMol().getAtomCount()) ?… in isSubgraph()
306 private IAtomContainer getReactantMol() { in getReactantMol() method in VFlibSubStructureHandler
H A DVFlibMCSHandler.java133 int commonAtomCount = checkCommonAtomCount(getReactantMol(), getProductMol()); in mcgregorFlag()
220 countR = getReactantMol().getAtomCount() in searchVFMCSMappings()
221 + AtomContainerManipulator.getSingleBondEquivalentSum(getReactantMol()); in searchVFMCSMappings()
245 List<Map<INode, IAtom>> maps = mapper.getMaps(getReactantMol()); in searchVFMCSMappings()
310 qIndex = getReactantMol().indexOf(qAtom); in setVFMappings()
316 qIndex = getReactantMol().indexOf(tAtom); in setVFMappings()
357 qAtom = getReactantMol().getAtom(mapping.get(index)); in setMcGregorMappings()
363 qAtom = getReactantMol().getAtom(mapping.get(index + 1)); in setMcGregorMappings()
399 private IAtomContainer getReactantMol() { in getReactantMol() method in VFlibMCSHandler