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RDKit
Open-source cheminformatics and machine learning.
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Defines the ValidationErrorInfo class and four different validation methods: RDKitValidation, MolVSValidation, AllowedAtomsValidation, DisallowedAtomsValidation. More...
#include <RDGeneral/export.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/ROMol.h>
#include <GraphMol/Atom.h>
#include <iostream>
#include <exception>
#include <string>
#include <vector>
Go to the source code of this file.
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::MolStandardize | |
Functions | |
RDKIT_MOLSTANDARDIZE_EXPORT std::vector< ValidationErrorInfo > | RDKit::MolStandardize::validateSmiles (const std::string &smiles) |
A convenience function for quickly validating a single SMILES string. More... | |
Defines the ValidationErrorInfo class and four different validation methods: RDKitValidation, MolVSValidation, AllowedAtomsValidation, DisallowedAtomsValidation.
Definition in file Validate.h.