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,