1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
|
#if SWIG_VERSION >= 0x040101
%include <std_unique_ptr.i>
%unique_ptr(ExplicitBitVect)
#endif
%{
#include <GraphMol/GeneralizedSubstruct/XQMol.h>
%}
// %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<RWMol> mol);
%ignore ExtendedQueryMol(std::unique_ptr<MolBundle> mol);
%ignore ExtendedQueryMol(std::unique_ptr<TautomerQuery> mol);
%ignore ExtendedQueryMol(
std::unique_ptr<std::vector<std::unique_ptr<TautomerQuery>>> tqs);
%ignore xqmol;
%include "GraphMol/GeneralizedSubstruct/XQMol.h";
%extend RDKit::GeneralizedSubstruct::ExtendedQueryMol {
std::vector< std::vector<std::pair<int, int> > > getSubstructMatches(RDKit::ROMol &target,RDKit::SubstructMatchParameters ps = RDKit::SubstructMatchParameters()){
std::vector<RDKit::MatchVectType> mvs = SubstructMatch(target, *($self),ps);
return mvs;
};
}
|
