RDKit
Open-source cheminformatics and machine learning.
MolStandardize.h File Reference

Defines the CleanupParameters and some convenience functions. More...

#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

Defines the CleanupParameters and some convenience functions.

Definition in file MolStandardize.h.