RDKit
Open-source cheminformatics and machine learning.
EnumerationStrategyBase.h File Reference
#include "EnumerateTypes.h"
#include "../Reaction.h"
#include <vector>
#include <RDGeneral/BoostStartInclude.h>
#include <boost/cstdint.hpp>
#include <boost/serialization/assume_abstract.hpp>
#include <boost/serialization/vector.hpp>
#include <boost/serialization/singleton.hpp>
#include <boost/serialization/extended_type_info.hpp>
#include <boost/serialization/shared_ptr.hpp>
#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

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 

Functions

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