rdkit-sys 0.4.12

RDKit CFFI library builder and bindings
Documentation 
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#include "rust/cxx.h"
#include <DataStructs/ExplicitBitVect.h>
#include <GraphMol/Fingerprints/Fingerprints.h>
#include <GraphMol/Fingerprints/MorganFingerprints.h>

namespace RDKit {
std::shared_ptr<ExplicitBitVect> rdk_fingerprint_mol(const std::shared_ptr<ROMol> &mol) {
	return std::shared_ptr<ExplicitBitVect>(RDKFingerprintMol(*mol));
}

std::shared_ptr<ExplicitBitVect> pattern_fingerprint_mol(const std::shared_ptr<ROMol> &mol) {
	return std::shared_ptr<ExplicitBitVect>(PatternFingerprintMol(*mol));
}

std::shared_ptr<ExplicitBitVect> morgan_fingerprint_mol(const std::shared_ptr<ROMol> &mol) {
	return std::shared_ptr<ExplicitBitVect>(MorganFingerprints::getFingerprintAsBitVect(*mol, 3, 2048));
}

std::shared_ptr<ExplicitBitVect> copy_explicit_bit_vect(const std::shared_ptr<ExplicitBitVect> &orig) {
	std::shared_ptr<ExplicitBitVect> fingerprint(new ExplicitBitVect(*orig));
	return fingerprint;
}

std::unique_ptr<std::vector<uint64_t>> explicit_bit_vect_to_u64_vec(const std::shared_ptr<ExplicitBitVect> &bitvect) {
	std::vector<uint64_t> bytes;
	bytes.reserve(bitvect->dp_bits->num_blocks());
	boost::to_block_range(*bitvect->dp_bits, (std::back_inserter(bytes)));
	std::vector<uint64_t> *bytes_heap = new std::vector<uint64_t>(bytes);
	return std::unique_ptr<std::vector<uint64_t>>(bytes_heap);
}
} // namespace RDKit