SynthonSpace.h File Reference

contains a class for searching combinatorial libraries in Synthon format such as Enamine REAL. More...

#include <map>
#include <sstream>
#include <string>
#include <vector>
#include <boost/dynamic_bitset.hpp>
#include <RDGeneral/export.h>
#include <GraphMol/Fingerprints/FingerprintGenerator.h>
#include <GraphMol/GeneralizedSubstruct/XQMol.h>
#include <GraphMol/MolStandardize/Tautomer.h>
#include <GraphMol/SynthonSpaceSearch/SynthonSet.h>
#include <GraphMol/SynthonSpaceSearch/SearchResults.h>

Go to the source code of this file.

Classes
struct	RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams
class	RDKit::SynthonSpaceSearch::SynthonSpace

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::RascalMCES
namespace	RDKit::SynthonSpaceSearch

Functions
RDKIT_SYNTHONSPACESEARCH_EXPORT void	RDKit::SynthonSpaceSearch::convertTextToDBFile (const std::string &inFilename, const std::string &outFilename, bool &cancelled, const FingerprintGenerator< std::uint64_t > *fpGen=nullptr)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::string	RDKit::SynthonSpaceSearch::formattedIntegerString (std::int64_t value)

Variables
const std::vector< std::string >	RDKit::SynthonSpaceSearch::CONNECTOR_SYMBOLS {"[U]", "[Np]", "[Pu]", "[Am]"}
constexpr unsigned int	RDKit::SynthonSpaceSearch::MAX_CONNECTOR_NUM {4}

Detailed Description

contains a class for searching combinatorial libraries in Synthon format such as Enamine REAL.

Note that this functionality is experimental and the API may change in future releases.

Definition in file SynthonSpace.h.