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

## Namespaces

| RDKit
| Std stuff.
| RDKit::MolStandardize

## Functions

RDKIT_MOLSTANDARDIZE_EXPORT void | RDKit::MolStandardize::updateCleanupParamsFromJSON (CleanupParameters &params, const std::string &json)
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::cleanup (const RWMol *mol, const CleanupParameters &params=defaultCleanupParameters)
RWMol * | RDKit::MolStandardize::cleanup (const RWMol &mol, const CleanupParameters &params=defaultCleanupParameters)
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
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 RWMol * | RDKit::MolStandardize::removeFragments (const RWMol *mol, const CleanupParameters &params=defaultCleanupParameters)
| Works the same as FragmentRemover().remove(mol) More...
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::canonicalTautomer (const RWMol *mol, const CleanupParameters &params=defaultCleanupParameters)
| Works the same as TautomerEnumerator().canonicalize(mol) More...
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::tautomerParent (const RWMol &mol, const CleanupParameters &params=defaultCleanupParameters, bool skipStandardize=false)
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::fragmentParent (const RWMol &mol, const CleanupParameters &params=defaultCleanupParameters, bool skip_standardize=false)
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::stereoParent (const RWMol &mol, const CleanupParameters &params=defaultCleanupParameters, bool skip_standardize=false)
| calls removeStereochemistry() on the given molecule More...
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::isotopeParent (const RWMol &mol, const CleanupParameters &params=defaultCleanupParameters, bool skip_standardize=false)
| removes all isotopes specifications from the given molecule More...
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::chargeParent (const RWMol &mol, const CleanupParameters &params=defaultCleanupParameters, bool skip_standardize=false)
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::superParent (const RWMol &mol, const CleanupParameters &params=defaultCleanupParameters, bool skip_standardize=false)
RDKIT_MOLSTANDARDIZE_EXPORT std::string | RDKit::MolStandardize::standardizeSmiles (const std::string &smiles)
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.