FingerprintGenerator.h File Reference

#include <RDGeneral/export.h>
#include <DataStructs/SparseIntVect.h>
#include <DataStructs/ExplicitBitVect.h>
#include <DataStructs/SparseBitVect.h>
#include <utility>
#include <vector>
#include <memory>
#include <cstdint>
#include <boost/property_tree/ptree_fwd.hpp>

Go to the source code of this file.

Classes
struct	RDKit::AdditionalOutput
class	RDKit::FingerprintArguments
	Abstract base class that holds molecule independent arguments that are common amongst all fingerprint types and classes inherited from this would hold fingerprint type specific arguments. More...
class	RDKit::AtomEnvironment< OutputType >
	abstract base class that holds atom-environments that will be hashed to generate the fingerprint More...
class	RDKit::AtomEnvironmentGenerator< OutputType >
	abstract base class that generates atom-environments from a molecule More...
class	RDKit::AtomInvariantsGenerator
	abstract base class for atom invariants generators More...
class	RDKit::BondInvariantsGenerator
	abstract base class for bond invariants generators More...
struct	RDKit::FingerprintFuncArguments
	struct that makes calling the fingerprint generation functions easier More...
class	RDKit::FingerprintGenerator< OutputType >
	class that generates same fingerprint style for different output formats More...
class	RDKit::UnimplementedFPException

Namespaces
namespace	RDKit
	Std stuff.

Enumerations
enum class	RDKit::FPType { RDKit::AtomPairFP , RDKit::MorganFP , RDKit::RDKitFP , RDKit::TopologicalTorsionFP }

Functions
template<typename OutputType>
RDKIT_FINGERPRINTS_EXPORT std::string	RDKit::generatorToJSON (const FingerprintGenerator< OutputType > &generator)
	generate JSON representation of a FingerprintGenerator
RDKIT_FINGERPRINTS_EXPORT std::unique_ptr< FingerprintGenerator< std::uint64_t > >	RDKit::generatorFromJSON (const std::string &jsonStr)
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::uint64_t > *	RDKit::getSparseCountFP (const ROMol &mol, FPType fPType)
RDKIT_FINGERPRINTS_EXPORT SparseBitVect *	RDKit::getSparseFP (const ROMol &mol, FPType fPType)
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::uint32_t > *	RDKit::getCountFP (const ROMol &mol, FPType fPType)
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect *	RDKit::getFP (const ROMol &mol, FPType fPType)
RDKIT_FINGERPRINTS_EXPORT std::vector< SparseIntVect< std::uint64_t > * > *	RDKit::getSparseCountFPBulk (const std::vector< const ROMol * > molVector, FPType fPType)
RDKIT_FINGERPRINTS_EXPORT std::vector< SparseBitVect * > *	RDKit::getSparseFPBulk (const std::vector< const ROMol * > molVector, FPType fPType)
RDKIT_FINGERPRINTS_EXPORT std::vector< SparseIntVect< std::uint32_t > * > *	RDKit::getCountFPBulk (const std::vector< const ROMol * > molVector, FPType fPType)
RDKIT_FINGERPRINTS_EXPORT std::vector< ExplicitBitVect * > *	RDKit::getFPBulk (const std::vector< const ROMol * > molVector, FPType fPType)