diff --git a/Code/GraphMol/RGroupDecomposition/RGroupDecomp.cpp b/Code/GraphMol/RGroupDecomposition/RGroupDecomp.cpp index 4b6264c0b..1c5ce2160 100644 --- a/Code/GraphMol/RGroupDecomposition/RGroupDecomp.cpp +++ b/Code/GraphMol/RGroupDecomposition/RGroupDecomp.cpp @@ -250,8 +250,8 @@ namespace { struct RGroupMatch { size_t core_idx; std::map rgroups; - RGroupMatch( size_t core_idx, const std::map &rgroups ) : - core_idx(core_idx), rgroups(rgroups) { + RGroupMatch( size_t core_index, const std::map &input_rgroups ) : + core_idx(core_index), rgroups(input_rgroups) { } }; @@ -261,8 +261,8 @@ struct CartesianProduct { std::vector sizes; size_t maxPermutations; size_t permutationCount; - CartesianProduct(const std::vector &sizes) - : permutation(sizes.size(), 0), sizes(sizes), permutationCount(0) { + CartesianProduct(const std::vector &inputSizes) + : permutation(sizes.size(), 0), sizes(inputSizes), permutationCount(0) { maxPermutations = 1; for (size_t i = 0; i < sizes.size(); ++i) maxPermutations *= sizes[i]; // may overflow.... @@ -382,6 +382,7 @@ double score(const std::vector &permutation, } +const unsigned int EMPTY_CORE_LABEL=-100000; struct RGroupDecompData { // matches[mol_idx] == vector of potential matches @@ -403,14 +404,14 @@ struct RGroupDecompData { RGroupDecompData(const RWMol &inputCore, const RGroupDecompositionParameters &inputParams) : - cores(), newCores(), newCoreLabel(-100000), params(inputParams) { + cores(), newCores(), newCoreLabel(EMPTY_CORE_LABEL), params(inputParams) { cores[0] = inputCore; prepareCores(); } RGroupDecompData(const std::vector &inputCores, const RGroupDecompositionParameters &inputParams) : - cores(), newCores(), newCoreLabel(-100000), params(inputParams) { + cores(), newCores(), newCoreLabel(EMPTY_CORE_LABEL), params(inputParams) { for(size_t i=0;i