33 #ifndef ENUMERATION_STRATEGY_H
34 #define ENUMERATION_STRATEGY_H
37 #include "../Reaction.h"
41 #ifdef RDK_USE_BOOST_SERIALIZATION
42 #include <boost/serialization/assume_abstract.hpp>
43 #include <boost/serialization/vector.hpp>
45 #include <boost/serialization/singleton.hpp>
46 #include <boost/serialization/extended_type_info.hpp>
47 #include <boost/serialization/shared_ptr.hpp>
57 :
public std::exception {
61 const char *
what() const noexcept
override {
return _msg.c_str(); };
75 const std::vector<std::vector<T>> &bbs) {
77 for (
size_t i = 0; i < bbs.size(); ++i) sizes.push_back(bbs[i].size());
86 const std::vector<MOL_SPTR_VECT> &bbs);
129 static const boost::uint64_t EnumerationOverflow =
130 static_cast<boost::uint64_t
>(-1);
132 : m_permutation(), m_permutationSizes() {}
136 virtual const char *
type()
const {
return "EnumerationStrategyBase"; }
147 m_permutation.resize(m_permutationSizes.size());
150 std::fill(m_permutation.begin(), m_permutation.end(), 0);
152 initializeStrategy(reaction, building_blocks);
166 virtual operator bool()
const = 0;
187 bool skip(boost::uint64_t skipCount) {
188 for (boost::uint64_t i = 0; i < skipCount; ++i) next();
196 m_permutation.resize(rgroups.size());
197 m_permutationSizes = rgroups;
199 std::fill(m_permutation.begin(), m_permutation.end(), 0);
203 friend class boost::serialization::access;
204 template <
class Archive>
205 void serialize(Archive &ar,
const unsigned int ) {
207 ar &m_permutationSizes;
208 ar &m_numPermutations;
211 #ifdef RDK_USE_BOOST_SERIALIZATION
212 BOOST_SERIALIZATION_ASSUME_ABSTRACT(EnumerationStrategyBase)
216 #ifdef RDK_USE_BOOST_SERIALIZATION
pulls in the core RDKit functionality
This is a class for storing and applying general chemical reactions.
virtual EnumerationStrategyBase * copy() const =0
copy the enumeration strategy complete with current state
void initialize(const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)
const EnumerationTypes::RGROUPS & getPosition() const
The current position in the enumeration.
bool skip(boost::uint64_t skipCount)
virtual ~EnumerationStrategyBase()
virtual const EnumerationTypes::RGROUPS & next()=0
The current permutation {r1, r2, ...}.
virtual const char * type() const
virtual boost::uint64_t getPermutationIdx() const =0
Returns how many permutations have been processed by this strategy.
virtual void initializeStrategy(const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)=0
EnumerationTypes::RGROUPS m_permutation
void internalInitialize(const EnumerationTypes::RGROUPS &rgroups)
boost::uint64_t getNumPermutations() const
EnumerationTypes::RGROUPS m_permutationSizes
EnumerationStrategyBase()
class for flagging enumeration strategy errors
EnumerationStrategyException(const char *msg)
const char * what() const noexcept override
EnumerationStrategyException(const std::string &msg)
~EnumerationStrategyException() noexcept
#define RDKIT_CHEMREACTIONS_EXPORT
std::vector< boost::uint64_t > RGROUPS
std::vector< MOL_SPTR_VECT > BBS
RDKIT_CHEMREACTIONS_EXPORT EnumerationTypes::RGROUPS getSizesFromReactants(const std::vector< MOL_SPTR_VECT > &bbs)
EnumerationTypes::RGROUPS getSizesFromBBs(const std::vector< std::vector< T >> &bbs)
Return the number of elements per input vector.
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
RDKIT_CHEMREACTIONS_EXPORT MOL_SPTR_VECT getReactantsFromRGroups(const std::vector< MOL_SPTR_VECT > &bbs, const EnumerationTypes::RGROUPS &rgroups)
RDKIT_CHEMREACTIONS_EXPORT boost::uint64_t computeNumProducts(const EnumerationTypes::RGROUPS &sizes)