RDKit::MolStandardize::Operations Namespace Reference

Typedefs
using	ParseOperation = decltype(&parse)
using	SerializeOperation = decltype(&serialize)
using	Operation = decltype(&prepareForValidation)
using	ParentOperation = decltype(&makeParent)
using	PipelineVector = std::vector<std::pair<std::uint32_t, Operation>>

Functions
RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR	prepareForValidation (RWMOL_SPTR mol, PipelineResult &result, const PipelineOptions &options)
RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR	validate (RWMOL_SPTR mol, PipelineResult &result, const PipelineOptions &options)
RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR	prepareForStandardization (RWMOL_SPTR mol, PipelineResult &result, const PipelineOptions &options)
RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR	standardize (RWMOL_SPTR mol, PipelineResult &result, const PipelineOptions &options)
RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR	reapplyWedging (RWMOL_SPTR mol, PipelineResult &result, const PipelineOptions &options)
RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR	cleanup2D (RWMOL_SPTR mol, PipelineResult &result, const PipelineOptions &options)
RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR_PAIR	makeParent (RWMOL_SPTR mol, PipelineResult &result, const PipelineOptions &options)
RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR	parse (const std::string &molblock, PipelineResult &result, const PipelineOptions &options)
RDKIT_MOLSTANDARDIZE_EXPORT void	serialize (RWMOL_SPTR_PAIR output, PipelineResult &result, const PipelineOptions &options)

Variables
const PipelineVector	validationSteps
const PipelineVector	standardizationSteps

Typedef Documentation

Operation

using RDKit::MolStandardize::Operations::Operation = decltype(&prepareForValidation)

Definition at line 182 of file Pipeline.h.

ParentOperation

using RDKit::MolStandardize::Operations::ParentOperation = decltype(&makeParent)

Definition at line 183 of file Pipeline.h.

ParseOperation

using RDKit::MolStandardize::Operations::ParseOperation = decltype(&parse)

Definition at line 180 of file Pipeline.h.

PipelineVector

using RDKit::MolStandardize::Operations::PipelineVector = std::vector<std::pair<std::uint32_t, Operation>>

Definition at line 184 of file Pipeline.h.

SerializeOperation

using RDKit::MolStandardize::Operations::SerializeOperation = decltype(&serialize)

Definition at line 181 of file Pipeline.h.

Function Documentation

cleanup2D()

RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR RDKit::MolStandardize::Operations::cleanup2D	(	RWMOL_SPTR	mol,
		PipelineResult &	result,
		const PipelineOptions &	options )

References RDKIT_MOLSTANDARDIZE_EXPORT.

makeParent()

RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR_PAIR RDKit::MolStandardize::Operations::makeParent	(	RWMOL_SPTR	mol,
		PipelineResult &	result,
		const PipelineOptions &	options )

References RDKIT_MOLSTANDARDIZE_EXPORT.

parse()

RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR RDKit::MolStandardize::Operations::parse	(	const std::string &	molblock,
		PipelineResult &	result,
		const PipelineOptions &	options )

References RDKIT_MOLSTANDARDIZE_EXPORT.

prepareForStandardization()

RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR RDKit::MolStandardize::Operations::prepareForStandardization	(	RWMOL_SPTR	mol,
		PipelineResult &	result,
		const PipelineOptions &	options )

References RDKIT_MOLSTANDARDIZE_EXPORT.

prepareForValidation()

RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR RDKit::MolStandardize::Operations::prepareForValidation	(	RWMOL_SPTR	mol,
		PipelineResult &	result,
		const PipelineOptions &	options )

References RDKIT_MOLSTANDARDIZE_EXPORT.

reapplyWedging()

RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR RDKit::MolStandardize::Operations::reapplyWedging	(	RWMOL_SPTR	mol,
		PipelineResult &	result,
		const PipelineOptions &	options )

References RDKIT_MOLSTANDARDIZE_EXPORT.

serialize()

RDKIT_MOLSTANDARDIZE_EXPORT void RDKit::MolStandardize::Operations::serialize	(	RWMOL_SPTR_PAIR	output,
		PipelineResult &	result,
		const PipelineOptions &	options )

References RDKIT_MOLSTANDARDIZE_EXPORT.

standardize()

RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR RDKit::MolStandardize::Operations::standardize	(	RWMOL_SPTR	mol,
		PipelineResult &	result,
		const PipelineOptions &	options )

References RDKIT_MOLSTANDARDIZE_EXPORT.

validate()

RDKIT_MOLSTANDARDIZE_EXPORT RWMOL_SPTR RDKit::MolStandardize::Operations::validate	(	RWMOL_SPTR	mol,
		PipelineResult &	result,
		const PipelineOptions &	options )

References RDKIT_MOLSTANDARDIZE_EXPORT.

Variable Documentation

standardizationSteps

const PipelineVector RDKit::MolStandardize::Operations::standardizationSteps

Initial value:

{
    {static_cast<uint32_t>(PipelineStage::PREPARE_FOR_STANDARDIZATION),
     &prepareForStandardization},
    {static_cast<uint32_t>(PipelineStage::STANDARDIZATION), &standardize},
    {static_cast<uint32_t>(PipelineStage::REAPPLY_WEDGING), &reapplyWedging},
    {static_cast<uint32_t>(PipelineStage::CLEANUP_2D), &cleanup2D}}

Definition at line 193 of file Pipeline.h.

validationSteps

const PipelineVector RDKit::MolStandardize::Operations::validationSteps

Initial value:

{
    
    {static_cast<uint32_t>(PipelineStage::PREPARE_FOR_VALIDATION),
     &prepareForValidation},
    
    {static_cast<uint32_t>(PipelineStage::VALIDATION), &validate}}

Definition at line 186 of file Pipeline.h.