This is a class for enumerating reagents using Cartesian Products of. More...

#include <CartesianProduct.h>

Inheritance diagram for RDKit::CartesianProductStrategy:

Public Member Functions
	CartesianProductStrategy ()

virtual void	initializeStrategy (const ChemicalReaction &, const EnumerationTypes::BBS &)

virtual const char *	type () const

virtual const EnumerationTypes::RGROUPS &	next ()
	The current permutation {r1, r2, ...}. More...

virtual boost::uint64_t	getPermutationIdx () const
	Returns how many permutations have been processed by this strategy. More...

virtual	operator bool () const

EnumerationStrategyBase *	copy () const
	copy the enumeration strategy complete with current state More...

Public Member Functions inherited from RDKit::EnumerationStrategyBase
	EnumerationStrategyBase ()

virtual	~EnumerationStrategyBase ()

void	initialize (const ChemicalReaction &reaction, const EnumerationTypes::BBS &building_blocks)

const EnumerationTypes::RGROUPS &	getPosition () const
	The current position in the enumeration. More...

boost::uint64_t	getNumPermutations () const

bool	skip (boost::uint64_t skipCount)

Additional Inherited Members
Static Public Attributes inherited from RDKit::EnumerationStrategyBase
static const boost::uint64_t	EnumerationOverflow

Protected Member Functions inherited from RDKit::EnumerationStrategyBase
void	internalInitialize (const EnumerationTypes::RGROUPS &rgroups)

Protected Attributes inherited from RDKit::EnumerationStrategyBase
EnumerationTypes::RGROUPS	m_permutation

EnumerationTypes::RGROUPS	m_permutationSizes

boost::uint64_t	m_numPermutations

Detailed Description

This is a class for enumerating reagents using Cartesian Products of.

CartesianProductStrategy produces a standard walk through all possible reagent combinations:

(0,0,0), (1,0,0), (2,0,0) ...

basic usage:

  std::vector<MOL_SPTR_VECT> bbs;
  bbs.push_back( bbs_for_reactants_1 );
  bbs.push_back( bbs_for_reactants_2 );

  RGRUOPS num_bbs;
  num_bbs.push_back(bbs[0].size());
  num_bbs.push_back(bbs[1].size());

  CartesianProductStrategy rgroups(num_bbs);
  for(size_t i=0; i<num_samples && rgroups; ++i) {
    MOL_SPTR_VECT rvect = getReactantsFromRGroups(bbs, rgroups.next());
    std::vector<MOL_SPTR_VECT> lprops = rxn.RunReactants(rvect);
    ...
  }

See EnumerationStrategyBase for more details and usage.

Definition at line 70 of file CartesianProduct.h.