Validate.h File Reference

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.

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

Defines the ValidationErrorInfo class and four different validation methods: RDKitValidation, MolVSValidation, AllowedAtomsValidation, DisallowedAtomsValidation.

Definition in file Validate.h.