 |
RDKit
Open-source cheminformatics and machine learning.
|
Go to the documentation of this file.
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);
const uint32_t d_torsionAtomCount
class that generates same fingerprint style for different output formats
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.
OutputType getResultSize() const
Returns the size of the fingerprint based on arguments.
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
abstract base class for atom invariants generators
TopologicalTorsionAtomEnv(OutputType bitId)
Construct a new Topological Torsion Atom Env object.
std::string infoString() const
method that returns information string about the fingerprint specific argument set and the arguments ...
std::string infoString() const
method that returns information about this /c AtomEnvironmentGenerator and its arguments if any
abstract base class that holds atom-environments that will be hashed to generate the fingerprint
const bool df_includeChirality
abstract base class that generates atom-environments 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.
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
Abstract base class that holds molecule independent arguments that are common amongst all fingerprint...