16 #ifndef __RD_NORMALIZE_H__
17 #define __RD_NORMALIZE_H__
28 namespace MolStandardize {
33 TransformCatalogParams,
int>
51 Normalizer(
const std::string normalizeFile,
const unsigned int maxRestarts);
54 Normalizer(std::istream &normalizeStream,
const unsigned int maxRestarts);
78 unsigned int MAX_RESTARTS;
82 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
Normalizer & operator=(Normalizer const &)=delete
ROMol * normalize(const ROMol &mol)
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.
#define RDKIT_MOLSTANDARDIZE_EXPORT
RDCatalog::HierarchCatalog< TransformCatalogEntry, TransformCatalogParams, int > TransformCatalog
RDKIT_MOLSTANDARDIZE_EXPORT const CleanupParameters defaultCleanupParameters
std::pair< std::string, ROMOL_SPTR > SmilesMolPair
boost::shared_ptr< ROMol > ROMOL_SPTR