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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <DataStructs/SparseIntVect.h>
#include <DataStructs/ExplicitBitVect.h>
#include <DataStructs/SparseBitVect.h>
#include <cstdint>
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 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) |