RDKit
Open-source cheminformatics and machine learning.
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EnumerationStrategyBase.h File Reference
#include <RDGeneral/export.h>
#include "EnumerateTypes.h"
#include "../Reaction.h"
#include <utility>
#include <vector>
#include <RDGeneral/BoostStartInclude.h>
#include <cstdint>
#include <RDGeneral/BoostEndInclude.h>
#include <GraphMol/RDKitBase.h>

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Classes

class  RDKit::EnumerationStrategyException
 class for flagging enumeration strategy errors More...
 
class  RDKit::EnumerationStrategyBase
 

Namespaces

namespace  RDKit
 Std stuff.
 

Functions

template<class T >
EnumerationTypes::RGROUPS RDKit::getSizesFromBBs (const std::vector< std::vector< T > > &bbs)
 Return the number of elements per input vector.
 
RDKIT_CHEMREACTIONS_EXPORT EnumerationTypes::RGROUPS RDKit::getSizesFromReactants (const std::vector< MOL_SPTR_VECT > &bbs)
 
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT RDKit::getReactantsFromRGroups (const std::vector< MOL_SPTR_VECT > &bbs, const EnumerationTypes::RGROUPS &rgroups)
 
RDKIT_CHEMREACTIONS_EXPORT boost::uint64_t RDKit::computeNumProducts (const EnumerationTypes::RGROUPS &sizes)