#if SWIG_VERSION >= 0x040101 %include %unique_ptr(ExplicitBitVect) #endif %{ #include %} // %include "std_unique_ptr.i" // %unique_ptr(ExtendedQueryMol) #if SWIG_VERSION < 0x040101 %ignore patternFingerprintTargetMol(const ROMol &mol, unsigned int fpSize = 2048U); %ignore patternFingerprintQuery(unsigned int fpSize = 2048U) const; #endif %ignore ExtendedQueryMol(std::unique_ptr mol); %ignore ExtendedQueryMol(std::unique_ptr mol); %ignore ExtendedQueryMol(std::unique_ptr mol); %ignore ExtendedQueryMol( std::unique_ptr>> tqs); %ignore xqmol; %include "GraphMol/GeneralizedSubstruct/XQMol.h"; %extend RDKit::GeneralizedSubstruct::ExtendedQueryMol { std::vector< std::vector > > getSubstructMatches(RDKit::ROMol &target,RDKit::SubstructMatchParameters ps = RDKit::SubstructMatchParameters()){ std::vector mvs = SubstructMatch(target, *($self),ps); return mvs; }; }