RDKit
Open-source cheminformatics and machine learning.
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#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) |