28namespace MolStandardize {
33 TransformCatalogParams,
int>
51 Normalizer(
const std::string normalizeFile,
const unsigned int maxRestarts);
54 Normalizer(std::istream &normalizeStream,
const unsigned int maxRestarts);
57 const std::vector<std::pair<std::string, std::string>> &normalizations,
58 const unsigned int maxRestarts);
84 unsigned int MAX_RESTARTS;
88 const std::vector<std::shared_ptr<ChemicalReaction>> &transforms)
const;
A Catalog with a hierarchical structure.
This is a class for storing and applying general chemical reactions.
The Normalizer class for applying Normalization transforms.
Normalizer(const Normalizer &other)=delete
making Normalizer objects non-copyable
void normalizeInPlace(RWMol &mol)
Normalizer(const std::vector< std::pair< std::string, std::string > > &normalizations, const unsigned int maxRestarts)
Construct a Normalizer with a set of data and maxRestarts.
ROMol * normalize(const ROMol &mol)
Normalizer & operator=(Normalizer const &)=delete
Normalizer(std::istream &normalizeStream, const unsigned int maxRestarts)
Normalizer(const std::string normalizeFile, const unsigned int maxRestarts)
Construct a Normalizer with a particular normalizeFile and maxRestarts.
RWMol is a molecule class that is intended to be edited.
#define RDKIT_MOLSTANDARDIZE_EXPORT
RDCatalog::HierarchCatalog< TransformCatalogEntry, TransformCatalogParams, int > TransformCatalog
Normalizer * normalizerFromParams(const CleanupParameters ¶ms)
RDKIT_MOLSTANDARDIZE_EXPORT const CleanupParameters defaultCleanupParameters
std::pair< std::string, ROMOL_SPTR > SmilesMolPair
boost::shared_ptr< ROMol > ROMOL_SPTR
std::string normalizations
std::vector< std::pair< std::string, std::string > > normalizationData