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 34 35 36 37 38
|
%{
#include <GraphMol/MolStandardize/MolStandardize.h>
#include <GraphMol/MolStandardize/Pipeline.h>
namespace RDKit {
namespace MolStandardize {
bool operator==(const PipelineLogEntry & rhs, const PipelineLogEntry & lhs) {
return (rhs.status == lhs.status) && (rhs.detail == lhs.detail);
}
bool operator!=(const PipelineLogEntry & rhs, const PipelineLogEntry & lhs) {
return !(rhs == lhs);
}
}
}
%}
%include <std_vector.i>
namespace std {
%template(PipelineLog) std::vector<RDKit::MolStandardize::PipelineLogEntry>;
}
%newobject RDKit::MolStandardize::cleanup;
%newobject RDKit::MolStandardize::normalize;
%newobject RDKit::MolStandardize::reionize;
%newobject RDKit::MolStandardize::removeFragments;
%newobject RDKit::MolStandardize::canonicalTautomer;
%newobject RDKit::MolStandardize::tautomerParent;
%newobject RDKit::MolStandardize::fragmentParent;
%newobject RDKit::MolStandardize::stereoParent;
%newobject RDKit::MolStandardize::isotopeParent;
%newobject RDKit::MolStandardize::chargeParent;
%newobject RDKit::MolStandardize::superParent;
%newobject RDKit::MolStandardize::disconnectOrganometallics;
%include <GraphMol/MolStandardize/MolStandardize.h>
%include "enums.swg"
%include <GraphMol/MolStandardize/Pipeline.h>
|