RDKit
Open-source cheminformatics and machine learning.
FingerprintGenerator.h File Reference

Go to the source code of this file.

Classes

struct  RDKit::AdditionalOutput
 
class  RDKit::FingerprintArguments< OutputType >
 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...
 
class  RDKit::FingerprintGenerator< OutputType >
 class that generates same fingerprint style for different output formats More...
 
class  RDKit::UnimplementedFPException
 used to indicate errors for unimplemented fp types in convenience functions More...
 

Namespaces

 RDKit
 Std stuff.
 

Enumerations

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

Functions

RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::uint64_t > * RDKit::getSparseCountFP (const ROMol &mol, FPType fPType)
 
RDKIT_FINGERPRINTS_EXPORT SparseBitVectRDKit::getSparseFP (const ROMol &mol, FPType fPType)
 
RDKIT_FINGERPRINTS_EXPORT SparseIntVect< std::uint32_t > * RDKit::getCountFP (const ROMol &mol, FPType fPType)
 
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVectRDKit::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)