MolStandardize.h File Reference
`#include <RDGeneral/export.h>`
`#include <string>`
`#include <GraphMol/RDKitBase.h>`

Go to the source code of this file.

## Classes

struct | RDKit::MolStandardize::CleanupParameters
| The CleanupParameters structure defines the default parameters for the. More...

## Namespaces

| RDKit
| Std stuff.
| RDKit::MolStandardize

## Functions

RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::cleanup (const RWMol &mol, const CleanupParameters &params=defaultCleanupParameters)
| The cleanup function is equivalent to the. More...
RDKIT_MOLSTANDARDIZE_EXPORT void | RDKit::MolStandardize::tautomerParent (RWMol &mol, const CleanupParameters &params=defaultCleanupParameters)
| TODO not yet finished! More...
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::fragmentParent (const RWMol &mol, const CleanupParameters &params=defaultCleanupParameters, bool skip_standardize=false)
| Returns the fragment parent of a given molecule. The fragment parent is the. More...
RDKIT_MOLSTANDARDIZE_EXPORT void | RDKit::MolStandardize::stereoParent (RWMol &mol, const CleanupParameters &params=defaultCleanupParameters)
RDKIT_MOLSTANDARDIZE_EXPORT void | RDKit::MolStandardize::isotopeParent (RWMol &mol, const CleanupParameters &params=defaultCleanupParameters)
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::chargeParent (const RWMol &mol, const CleanupParameters &params=defaultCleanupParameters, bool skip_standardize=false)
RDKIT_MOLSTANDARDIZE_EXPORT void | RDKit::MolStandardize::superParent (RWMol &mol, const CleanupParameters &params=defaultCleanupParameters)
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::normalize (const RWMol *mol, const CleanupParameters &params=defaultCleanupParameters)
| Works the same as Normalizer().normalize(mol) More...
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::reionize (const RWMol *mol, const CleanupParameters &params=defaultCleanupParameters)
| Works the same as Reionizer().reionize(mol) More...
RDKIT_MOLSTANDARDIZE_EXPORT std::string | RDKit::MolStandardize::standardizeSmiles (const std::string &smiles)
| Convenience function for quickly standardizing a single SMILES string. More...
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< std::string > | RDKit::MolStandardize::enumerateTautomerSmiles (const std::string &smiles, const CleanupParameters &params=defaultCleanupParameters)
| TODO. More...

## Detailed Description

    \brief Defines the CleanupParameters and some convenience functions.

Definition in file MolStandardize.h.