rdkit-sys 0.4.12

RDKit CFFI library builder and bindings
Documentation 
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#include "rust/cxx.h"
#include <GraphMol/GraphMol.h>
#include <GraphMol/Substruct/SubstructMatch.h>

namespace RDKit {
using SubstructMatchItem = std::pair<int, int>;

std::unique_ptr<std::vector<MatchVectType>> substruct_match(const std::shared_ptr<ROMol> &mol,
                                                            const std::shared_ptr<ROMol> &other_mol,
                                                            const std::shared_ptr<SubstructMatchParameters> &params) {
	std::vector<MatchVectType> match       = SubstructMatch(*mol, *other_mol, *params);
	std::vector<MatchVectType> *heap_match = new std::vector<MatchVectType>(match);
	return std::unique_ptr<std::vector<MatchVectType>>(heap_match);
}

std::shared_ptr<SubstructMatchParameters> new_substruct_match_parameters() {
	return std::shared_ptr<SubstructMatchParameters>(new SubstructMatchParameters());
}

bool get_use_chirality(const std::shared_ptr<SubstructMatchParameters> &params) { return params->useChirality; }
bool get_use_enhanced_stereo(const std::shared_ptr<SubstructMatchParameters> &params) {
	return params->useEnhancedStereo;
}
bool get_aromatic_matches_conjugated(const std::shared_ptr<SubstructMatchParameters> &params) {
	return params->aromaticMatchesConjugated;
}
bool get_use_query_query_matches(const std::shared_ptr<SubstructMatchParameters> &params) {
	return params->useQueryQueryMatches;
}
bool get_use_generic_matchers(const std::shared_ptr<SubstructMatchParameters> &params) {
	return params->useGenericMatchers;
}
bool get_recursion_possible(const std::shared_ptr<SubstructMatchParameters> &params) {
	return params->recursionPossible;
}
bool get_uniquify(const std::shared_ptr<SubstructMatchParameters> &params) { return params->uniquify; }

void set_use_chirality(std::shared_ptr<SubstructMatchParameters> &params, bool what) { params->useChirality = what; }
void set_use_enhanced_stereo(std::shared_ptr<SubstructMatchParameters> &params, bool what) {
	params->useEnhancedStereo = what;
}
void set_aromatic_matches_conjugated(std::shared_ptr<SubstructMatchParameters> &params, bool what) {
	params->aromaticMatchesConjugated = what;
}
void set_use_query_query_matches(std::shared_ptr<SubstructMatchParameters> &params, bool what) {
	params->useQueryQueryMatches = what;
}
void set_use_generic_matchers(std::shared_ptr<SubstructMatchParameters> &params, bool what) {
	params->useGenericMatchers = what;
}
void set_recursion_possible(std::shared_ptr<SubstructMatchParameters> &params, bool what) {
	params->recursionPossible = what;
}
void set_uniquify(std::shared_ptr<SubstructMatchParameters> &params, bool what) { params->uniquify = what; }
std::unique_ptr<std::vector<SubstructMatchItem>>
substruct_matchvect_type_to_vec_substruct_match_item(const MatchVectType &match_vect) {
	std::vector<SubstructMatchItem> *match_items = new std::vector<SubstructMatchItem>();
	for (auto match : match_vect) { match_items->push_back(std::pair<int, int>(match)); }

	return std::unique_ptr<std::vector<SubstructMatchItem>>(match_items);
}

int substruct_match_item_query_atom_idx(const SubstructMatchItem &item) { return item.first; }

int substruct_match_item_mol_atom_idx(const SubstructMatchItem &item) { return item.second; }
} // namespace RDKit