diff --git a/Code/JavaWrappers/ROMol.i b/Code/JavaWrappers/ROMol.i index 5ccf4df49..98951289e 100644 --- a/Code/JavaWrappers/ROMol.i +++ b/Code/JavaWrappers/ROMol.i @@ -61,6 +61,7 @@ #include #include #include +#include #include %} @@ -219,6 +220,27 @@ void setPreferCoordGen(bool); return mvs; }; + bool hasSubstructMatch(RDKit::MolBundle & query, + RDKit::SubstructMatchParameters ps) { + ps.maxMatches = 1; + std::vector mv = SubstructMatch(*($self), query, ps); + return mv.size() > 0; + }; + + std::vector> getSubstructMatch( + RDKit::MolBundle & query, RDKit::SubstructMatchParameters ps) { + std::vector mvs = SubstructMatch(*($self), query, ps); + RDKit::MatchVectType mv; + if (mvs.size()) mv = mvs[0]; + return mv; + }; + + std::vector>> getSubstructMatches( + RDKit::MolBundle & query, RDKit::SubstructMatchParameters ps) { + std::vector mvs = SubstructMatch(*($self), query, ps); + return mvs; + }; + /* From MolOps, Substruct/SubstructMatch */ std::vector > getSubstructMatch(RDKit::ROMol &query,bool useChirality=false){ RDKit::MatchVectType mv;