12 #ifndef RD_TOPOLOGICALTORSIONGEN_H_2018_07
13 #define RD_TOPOLOGICALTORSIONGEN_H_2018_07
21 template <
typename OutputType>
45 const uint32_t torsionAtomCount,
46 const bool countSimulation,
47 const std::vector<std::uint32_t> countBounds,
48 const std::uint32_t fpSize);
51 template <
typename OutputType>
54 const OutputType d_bitId;
58 const std::vector<std::uint32_t> *atomInvariants,
59 const std::vector<std::uint32_t> *bondInvariants,
61 const bool hashResults =
false)
const;
70 template <
typename OutputType>
76 const std::vector<std::uint32_t> *fromAtoms,
77 const std::vector<std::uint32_t> *ignoreAtoms,
const int confId,
79 const std::vector<std::uint32_t> *atomInvariants,
80 const std::vector<std::uint32_t> *bondInvariants,
81 const bool hashResults =
false)
const;
107 template <
typename OutputType>
110 const bool includeChirality =
false,
const uint32_t torsionAtomCount = 4,
112 const bool countSimulation =
true,
113 const std::vector<std::uint32_t> countBounds = {1, 2, 4, 8},
114 const std::uint32_t fpSize = 2048,
const bool ownsAtomInvGen =
false);
abstract base class that generates atom-environments from a molecule
abstract base class that holds atom-environments that will be hashed to generate the fingerprint
abstract base class for atom invariants generators
Abstract base class that holds molecule independent arguments that are common amongst all fingerprint...
class that generates same fingerprint style for different output formats
const uint32_t d_torsionAtomCount
std::string infoString() const
method that returns information string about the fingerprint specific argument set and the arguments ...
OutputType getResultSize() const
Returns the size of the fingerprint based on arguments.
TopologicalTorsionArguments(const bool includeChirality, const uint32_t torsionAtomCount, const bool countSimulation, const std::vector< std::uint32_t > countBounds, const std::uint32_t fpSize)
Construct a new Topological Torsion Arguments object.
const bool df_includeChirality
TopologicalTorsionAtomEnv(OutputType bitId)
Construct a new Topological Torsion Atom Env object.
OutputType getBitId(FingerprintArguments< OutputType > *arguments, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, const AdditionalOutput *additionalOutput, const bool hashResults=false) const
calculates and returns the bit id to be set for this atom-environment
std::string infoString() const
method that returns information about this /c AtomEnvironmentGenerator and its arguments if any
std::vector< AtomEnvironment< OutputType > * > getEnvironments(const ROMol &mol, FingerprintArguments< OutputType > *arguments, const std::vector< std::uint32_t > *fromAtoms, const std::vector< std::uint32_t > *ignoreAtoms, const int confId, const AdditionalOutput *additionalOutput, const std::vector< std::uint32_t > *atomInvariants, const std::vector< std::uint32_t > *bondInvariants, const bool hashResults=false) const
generate and return all atom-envorinments from a molecule
#define RDKIT_FINGERPRINTS_EXPORT
RDKIT_FINGERPRINTS_EXPORT FingerprintGenerator< OutputType > * getTopologicalTorsionGenerator(const bool includeChirality=false, const uint32_t torsionAtomCount=4, 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 the Topological Torsion Generator object.