RDKit
Open-source cheminformatics and machine learning.
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SubstructLibrary.h File Reference
#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 ()