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22 lines
809 B
C++
22 lines
809 B
C++
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#include <RDGeneral/export.h>
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#include <GraphMol/Atom.h>
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#include <GraphMol/GraphMol.h>
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#include <GraphMol/Fingerprints/MorganFingerprints.h>
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#include <DataStructs/BitVects.h>
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#include <vector>
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RDKit::SparseIntVect<std::uint32_t> *getFeatureFingerprint(
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const RDKit::ROMol &mol, unsigned int radius, bool useChirality = false,
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bool useBondTypes = true, bool useCounts = true) {
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std::vector<std::uint32_t> *invars =
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new std::vector<std::uint32_t>(mol.getNumAtoms());
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RDKit::MorganFingerprints::getFeatureInvariants(mol, *invars);
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RDKit::SparseIntVect<std::uint32_t> *res =
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RDKit::MorganFingerprints::getFingerprint(
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mol, static_cast<unsigned int>(radius), invars, nullptr, useChirality,
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useBondTypes, useCounts, false, nullptr);
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delete invars;
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return res;
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}
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