12 #ifndef RD_RDFINGERPRINTGEN_H_2018_07 13 #define RD_RDFINGERPRINTGEN_H_2018_07 20 template <
typename OutputType>
30 OutputType getResultSize()
const;
32 std::string infoString()
const;
55 bool branchedPaths,
bool useBondOrder,
bool countSimulation,
56 const std::vector<std::uint32_t> countBounds,
57 std::uint32_t fpSize, std::uint32_t numBitsPerFeature);
63 std::vector<std::uint32_t> *getAtomInvariants(
const ROMol &mol)
const;
65 std::string infoString()
const;
69 template <
typename OutputType>
72 const OutputType d_bitId;
73 const boost::dynamic_bitset<> d_atomsInPath;
77 const std::vector<std::uint32_t> *atomInvariants,
78 const std::vector<std::uint32_t> *bondInvariants,
80 bool hashResults =
false)
const;
90 const boost::dynamic_bitset<> &atomsInPath);
93 template <
typename OutputType>
97 std::vector<AtomEnvironment<OutputType> *> getEnvironments(
99 const std::vector<std::uint32_t> *fromAtoms,
100 const std::vector<std::uint32_t> *ignoreAtoms,
int confId,
102 const std::vector<std::uint32_t> *atomInvariants,
103 const std::vector<std::uint32_t> *bondInvariants,
104 bool hashResults =
false)
const;
106 std::string infoString()
const;
135 template <
typename OutputType>
137 unsigned int minPath = 1,
unsigned int maxPath = 7,
bool useHs =
true,
138 bool branchedPaths =
true,
bool useBondOrder =
true,
140 bool countSimulation =
false,
141 const std::vector<std::uint32_t> countBounds = {1, 2, 4, 8},
142 std::uint32_t fpSize = 2048, std::uint32_t numBitsPerFeature = 2,
143 bool ownsAtomInvGen =
false);
abstract base class that holds atom-environments that will be hashed to generate the fingerprint ...
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > * getRDKitFPGenerator(unsigned int minPath=1, unsigned int maxPath=7, bool useHs=true, bool branchedPaths=true, bool useBondOrder=true, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, bool countSimulation=false, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, std::uint32_t fpSize=2048, std::uint32_t numBitsPerFeature=2, bool ownsAtomInvGen=false)
Get a RDKit fingerprint generator with given parameters.
abstract base class for atom invariants generators
const unsigned int d_maxPath
const bool df_useBondOrder
const unsigned int d_minPath
abstract base class that generates atom-environments from a molecule
#define RDKIT_FINGERPRINTS_EXPORT
const bool df_branchedPaths
class that generates same fingerprint style for different output formats
Abstract base class that holds molecule independent arguments that are common amongst all fingerprint...