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RDKit
Open-source cheminformatics and machine learning.
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#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>
Go to the source code of this file.
Classes | |
class | RDKit::EnumerationStrategyException |
class for flagging enumeration strategy errors More... | |
class | RDKit::EnumerationStrategyBase |
Namespaces | |
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. 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) |