RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/ROMol.h>
#include <GraphMol/Atom.h>
#include <iostream>
#include <exception>
#include <string>
#include <utility>
#include <vector>
Go to the source code of this file.
Classes | |
class | RDKit::MolStandardize::ValidationMethod |
class | RDKit::MolStandardize::CompositeValidation |
The CompositeValidation class provides a simple way to apply a collection of. More... | |
class | RDKit::MolStandardize::RDKitValidation |
class | RDKit::MolStandardize::NoAtomValidation |
MolVS Validations. More... | |
class | RDKit::MolStandardize::FragmentValidation |
The FragmentValidation class logs if certain fragments are present. More... | |
class | RDKit::MolStandardize::NeutralValidation |
The NeutralValidation class logs if not an overall neutral system. More... | |
class | RDKit::MolStandardize::IsotopeValidation |
The IsotopeValidation class logs if molecule contains isotopes. More... | |
class | RDKit::MolStandardize::MolVSValidation |
class | RDKit::MolStandardize::AllowedAtomsValidation |
class | RDKit::MolStandardize::DisallowedAtomsValidation |
Namespaces | |
namespace | RDKit |
Std stuff. | |
namespace | RDKit::MolStandardize |
Typedefs | |
using | RDKit::MolStandardize::ValidationErrorInfo = std::string |
Functions | |
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< ValidationErrorInfo > | RDKit::MolStandardize::validateSmiles (const std::string &smiles) |
A convenience function for quickly validating a single SMILES string. | |
\brief Defines the ValidationErrorInfo class and four different
validation methods: RDKitValidation, MolVSValidation, AllowedAtomsValidation, DisallowedAtomsValidation.
Definition in file Validate.h.