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;
53 bool branchedPaths,
bool useBondOrder,
54 const bool countSimulation,
55 const std::vector<std::uint32_t> countBounds,
56 const std::uint32_t fpSize);
62 std::vector<std::uint32_t> *getAtomInvariants(
const ROMol &mol)
const;
64 std::string infoString()
const;
68 template <
typename OutputType>
71 const OutputType d_bitId;
72 const boost::dynamic_bitset<> d_atomsInPath;
76 const std::vector<std::uint32_t> *atomInvariants,
77 const std::vector<std::uint32_t> *bondInvariants,
79 const bool hashResults =
false)
const;
89 const boost::dynamic_bitset<> atomsInPath);
92 template <
typename OutputType>
96 std::vector<AtomEnvironment<OutputType> *> getEnvironments(
98 const std::vector<std::uint32_t> *fromAtoms,
99 const std::vector<std::uint32_t> *ignoreAtoms,
const int confId,
101 const std::vector<std::uint32_t> *atomInvariants,
102 const std::vector<std::uint32_t> *bondInvariants,
103 const bool hashResults =
false)
const;
105 std::string infoString()
const;
132 template <
typename OutputType>
134 const unsigned int minPath = 1,
const unsigned int maxPath = 7,
135 const bool useHs =
true,
const bool branchedPaths =
true,
136 const bool useBondOrder =
true,
138 const bool countSimulation =
true,
139 const std::vector<std::uint32_t> countBounds = {1, 2, 4, 8},
140 const std::uint32_t fpSize = 2048,
const bool ownsAtomInvGen =
false);
abstract base class that holds atom-environments that will be hashed to generate the fingerprint ...
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > * getRDKitFPGenerator(const unsigned int minPath=1, const unsigned int maxPath=7, const bool useHs=true, const bool branchedPaths=true, const bool useBondOrder=true, AtomInvariantsGenerator *atomInvariantsGenerator=nullptr, const bool countSimulation=true, const std::vector< std::uint32_t > countBounds={1, 2, 4, 8}, const std::uint32_t fpSize=2048, const 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...