#include #include #include #include #include #include RDKit::SparseIntVect *getFeatureFingerprint( const RDKit::ROMol &mol, unsigned int radius, bool useChirality = false, bool useBondTypes = true, bool useCounts = true) { std::vector *invars = new std::vector(mol.getNumAtoms()); RDKit::MorganFingerprints::getFeatureInvariants(mol, *invars); RDKit::SparseIntVect *res = RDKit::MorganFingerprints::getFingerprint( mol, static_cast(radius), invars, nullptr, useChirality, useBondTypes, useCounts, false, nullptr); delete invars; return res; }