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252fd0ac09
* Added Morgan feature fingerprints to Java API * Cosmetic change to trigger buil now Avalon tools are available
23 lines
761 B
C++
23 lines
761 B
C++
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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<boost::uint32_t> *getFeatureFingerprint(
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const RDKit::ROMol &mol, unsigned int radius,
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bool useChirality = false, bool useBondTypes=true, bool useCounts=true) {
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std::vector<boost::uint32_t> *invars = new std::vector<boost::uint32_t>(mol.getNumAtoms());
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RDKit::MorganFingerprints::getFeatureInvariants(mol, *invars);
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RDKit::SparseIntVect<boost::uint32_t> *res = RDKit::MorganFingerprints::getFingerprint(
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mol, static_cast<unsigned int>(radius), invars, 0, useChirality,
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useBondTypes, useCounts, false, 0);
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delete invars;
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return res;
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}
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