Searched refs:getReactantMol (Results 1 – 3 of 3) sorted by relevance
105 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
104 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
133 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