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RDKit
Open-source cheminformatics and machine learning.
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contains a class for searching combinatorial libraries in Synthon format such as Enamine REAL. More...
#include <map>
#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) |
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} |
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.