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RDKit
Open-source cheminformatics and machine learning.
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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 ¶ms=defaultCleanupParameters) |
The cleanup function is equivalent to the. More... | |
RDKIT_MOLSTANDARDIZE_EXPORT void | RDKit::MolStandardize::tautomerParent (RWMol &mol, const CleanupParameters ¶ms=defaultCleanupParameters) |
TODO not yet finished! More... | |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::fragmentParent (const RWMol &mol, const CleanupParameters ¶ms=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 ¶ms=defaultCleanupParameters) |
RDKIT_MOLSTANDARDIZE_EXPORT void | RDKit::MolStandardize::isotopeParent (RWMol &mol, const CleanupParameters ¶ms=defaultCleanupParameters) |
RDKIT_MOLSTANDARDIZE_EXPORT RWMol * | RDKit::MolStandardize::chargeParent (const RWMol &mol, const CleanupParameters ¶ms=defaultCleanupParameters, bool skip_standardize=false) |
RDKIT_MOLSTANDARDIZE_EXPORT void | RDKit::MolStandardize::superParent (RWMol &mol, const CleanupParameters ¶ms=defaultCleanupParameters) |
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 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 ¶ms=defaultCleanupParameters) |
TODO. More... | |
\brief Defines the CleanupParameters and some convenience functions.
Definition in file MolStandardize.h.