 |
RDKit
Open-source cheminformatics and machine learning.
|
Go to the documentation of this file.
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);
53 Normalizer(std::istream &normalizeStream,
const unsigned int maxRestarts);
76 boost::shared_ptr<ROMol>
Mol;
77 Product(std::string smiles, boost::shared_ptr<ROMol> &mol)
78 : Smiles(smiles), Mol(mol) {}
86 unsigned int MAX_RESTARTS;
88 boost::shared_ptr<ROMol> normalizeFragment(
90 const std::vector<std::shared_ptr<ChemicalReaction>> &transforms);
91 boost::shared_ptr<ROMol> applyTransform(
const boost::shared_ptr<ROMol> mol,
ROMol * normalize(const ROMol &mol)
The Normalizer class for applying Normalization transforms.
boost::shared_ptr< ROMol > Mol
Product(std::string smiles, boost::shared_ptr< ROMol > &mol)
Normalizer(const std::string normalizeFile, const unsigned int maxRestarts)
Construct a Normalizer with a particular normalizeFile and maxRestarts.
bool operator<(const Product &pdt) const
Normalizer & operator=(Normalizer const &)=delete
A Catalog with a hierarchical structure.
Normalizer(const Normalizer &other)=delete
making Normalizer objects non-copyable
This is a class for storing and applying general chemical reactions.
Normalizer(std::istream &normalizeStream, const unsigned int maxRestarts)
RDKIT_MOLSTANDARDIZE_EXPORT const CleanupParameters defaultCleanupParameters
#define RDKIT_MOLSTANDARDIZE_EXPORT
RDCatalog::HierarchCatalog< TransformCatalogEntry, TransformCatalogParams, int > TransformCatalog