16 #ifndef __RD_NORMALIZE_H__ 17 #define __RD_NORMALIZE_H__ 28 namespace MolStandardize {
33 TransformCatalogParams,
int>
50 Normalizer(
const std::string normalizeFile,
const unsigned int maxRestarts);
73 boost::shared_ptr<ROMol>
Mol;
74 Product(std::string smiles, boost::shared_ptr<ROMol> &mol)
75 : Smiles(smiles), Mol(mol) {}
83 unsigned int MAX_RESTARTS;
85 ROMol *normalizeFragment(
87 const std::vector<std::shared_ptr<ChemicalReaction>> &transforms);
88 boost::shared_ptr<ROMol> applyTransform(
const ROMol &mol,
bool operator<(const Product &pdt) const
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * normalize(const RWMol *mol, const CleanupParameters ¶ms=defaultCleanupParameters)
Works the same as Normalizer().normalize(mol)
This is a class for storing and applying general chemical reactions.
RDKIT_MOLSTANDARDIZE_EXPORT const CleanupParameters defaultCleanupParameters
A Catalog with a hierarchical structure.
The Normalizer class for applying Normalization transforms.
RDCatalog::HierarchCatalog< TransformCatalogEntry, TransformCatalogParams, int > TransformCatalog
boost::shared_ptr< ROMol > Mol
Defines the CleanupParameters and some convenience functions.
#define RDKIT_MOLSTANDARDIZE_EXPORT
Product(std::string smiles, boost::shared_ptr< ROMol > &mol)