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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <string>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolStandardize/Metal.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 ¶ms, const std::string &json) |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::cleanup (const RWMol *mol, const CleanupParameters ¶ms=defaultCleanupParameters) |
RWMol * | RDKit::MolStandardize::cleanup (const RWMol &mol, const CleanupParameters ¶ms=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 ¶ms=defaultCleanupParameters) |
Works the same as Normalizer().normalize(mol) More... | |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::reionize (const RWMol *mol, const CleanupParameters ¶ms=defaultCleanupParameters) |
Works the same as Reionizer().reionize(mol) More... | |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::removeFragments (const RWMol *mol, const CleanupParameters ¶ms=defaultCleanupParameters) |
Works the same as FragmentRemover().remove(mol) More... | |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::canonicalTautomer (const RWMol *mol, const CleanupParameters ¶ms=defaultCleanupParameters) |
Works the same as TautomerEnumerator().canonicalize(mol) More... | |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::tautomerParent (const RWMol &mol, const CleanupParameters ¶ms=defaultCleanupParameters, bool skipStandardize=false) |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::fragmentParent (const RWMol &mol, const CleanupParameters ¶ms=defaultCleanupParameters, bool skip_standardize=false) |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::stereoParent (const RWMol &mol, const CleanupParameters ¶ms=defaultCleanupParameters, bool skip_standardize=false) |
calls removeStereochemistry() on the given molecule More... | |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::isotopeParent (const RWMol &mol, const CleanupParameters ¶ms=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 ¶ms=defaultCleanupParameters, bool skip_standardize=false) |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::superParent (const RWMol &mol, const CleanupParameters ¶ms=defaultCleanupParameters, bool skip_standardize=false) |
RDKIT_MOLSTANDARDIZE_EXPORT std::string | RDKit::MolStandardize::standardizeSmiles (const std::string &smiles) |
RDKIT_MOLSTANDARDIZE_EXPORT void | RDKit::MolStandardize::disconnectOrganometallics (RWMol &mol, RDKit::MolStandardize::MetalDisconnectorOptions mdo={ true, true, false, true}) |
RDKIT_MOLSTANDARDIZE_EXPORT ROMol * | RDKit::MolStandardize::disconnectOrganometallics (const ROMol &mol, RDKit::MolStandardize::MetalDisconnectorOptions mdo={ true, true, false, true}) |
As above, but returns new disconnected molecule. More... | |
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< std::string > | RDKit::MolStandardize::enumerateTautomerSmiles (const std::string &smiles, const CleanupParameters ¶ms=defaultCleanupParameters) |
TODO. More... | |
\brief Defines the CleanupParameters and some convenience functions.
Definition in file MolStandardize.h.