RDKit
Open-source cheminformatics and machine learning.
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#include <utility>
#include <RDGeneral/export.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolPickler.h>
#include <GraphMol/MolBundle.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/Fingerprints/Fingerprints.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <DataStructs/ExplicitBitVect.h>
#include <DataStructs/BitOps.h>
#include <GraphMol/MolOps.h>
#include <GraphMol/TautomerQuery/TautomerQuery.h>
#include <GraphMol/GeneralizedSubstruct/XQMol.h>
#include <algorithm>
#include <string>
#include <boost/lexical_cast.hpp>
#include "SubstructLibrarySerialization.h"
Go to the source code of this file.
Classes | |
class | RDKit::MolHolderBase |
Base class API for holding molecules to substructure search. More... | |
class | RDKit::MolHolder |
Concrete class that holds molecules in memory. More... | |
class | RDKit::CachedMolHolder |
Concrete class that holds binary cached molecules in memory. More... | |
class | RDKit::CachedSmilesMolHolder |
Concrete class that holds smiles strings in memory. More... | |
class | RDKit::CachedTrustedSmilesMolHolder |
Concrete class that holds trusted smiles strings in memory. More... | |
class | RDKit::FPHolderBase |
Base FPI for the fingerprinter used to rule out impossible matches. More... | |
class | RDKit::PatternHolder |
class | RDKit::TautomerPatternHolder |
class | RDKit::KeyHolderBase |
class | RDKit::KeyFromPropHolder |
class | RDKit::SubstructLibrary |
Substructure Search a library of molecules. More... | |
Namespaces | |
namespace | RDKit |
Std stuff. | |
Functions | |
RDKIT_SUBSTRUCTLIBRARY_EXPORT bool | RDKit::SubstructLibraryCanSerialize () |