RDKit
Open-source cheminformatics and machine learning.
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

namespace  RDKit
 Std stuff.
 
namespace  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.