RDKit
Open-source cheminformatics and machine learning.
Validate.h File Reference
#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.

Classes

class  RDKit::MolStandardize::ValidationErrorInfo
 The ValidationErrorInfo class is used to store the information returned by a. More...
 
class  RDKit::MolStandardize::ValidationMethod
 The ValidationMethod class is the abstract base class upon which all the. More...
 
class  RDKit::MolStandardize::RDKitValidation
 The RDKitValidation class throws an error when there are no atoms in the. More...
 
class  RDKit::MolStandardize::MolVSValidations
 The MolVSValidations class includes most of the same validations as. More...
 
class  RDKit::MolStandardize::NoAtomValidation
 The NoAtomValidation class throws an error if no atoms are present in the. 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
 The MolVSValidation class can be used to perform all MolVSValidions. More...
 
class  RDKit::MolStandardize::AllowedAtomsValidation
 
class  RDKit::MolStandardize::DisallowedAtomsValidation
 

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...
 

Detailed Description

\brief Defines the ValidationErrorInfo class and four different

validation methods: RDKitValidation, MolVSValidation, AllowedAtomsValidation, DisallowedAtomsValidation.

Definition in file Validate.h.