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support generalized substructure search in the SubstructLibrary (#6835)

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* support generalized substructure search in the SubstructLibrary

* simplify namespaces

* support the new functionality in the swig wrappers

* update mac swig version in CI

* ensure swig4

* switch mac_java ci builds to conda-forge

* change in response to review

* add copy ctor to extendedquerymol

* Back to the way it was
This commit is contained in:
Greg Landrum
2023-11-01 19:55:28 +01:00
committed by greg landrum
parent 910f1981f0
commit c4b8969334
15 changed files with 435 additions and 96 deletions
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5
Code/JavaWrappers/SubstructLibrary.i
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@@ -36,6 +36,8 @@
%{
#include <GraphMol/SubstructLibrary/SubstructLibrary.h>
#include <GraphMol/TautomerQuery/TautomerQuery.h>
#include <GraphMol/GeneralizedSubstruct/XQMol.h>
using RDKit::GeneralizedSubstruct::ExtendedQueryMol;
%}
%shared_ptr(RDKit::TautomerQuery)
%shared_ptr(RDKit::MolHolderBase)
@@ -102,10 +104,13 @@
%extend RDKit::SubstructLibrary {
%template(getMatches) getMatches<ROMol>;
%template(getMatches) getMatches<TautomerQuery>;
%template(getMatches) getMatches<RDKit::GeneralizedSubstruct::ExtendedQueryMol>;
%template(countMatches) countMatches<ROMol>;
%template(countMatches) countMatches<TautomerQuery>;
%template(countMatches) countMatches<ExtendedQueryMol>;
%template(hasMatch) hasMatch<ROMol>;
%template(hasMatch) hasMatch<TautomerQuery>;
%template(hasMatch) hasMatch<ExtendedQueryMol>;
}