mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
31de6b09fb
* Added fingerprints to GeneralizedSubstruct search * Small change to fire tests * Edits from code review * Updated swig - newobject not required for GeneralizedSubstruct fingerprint methods * GeneralizedSubstruct only supports unique_ptr in SWIG4.1
34 lines
1.1 KiB
OpenEdge ABL
34 lines
1.1 KiB
OpenEdge ABL
|
|
|
|
#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;
|
|
};
|
|
}
|