RDKit
Open-source cheminformatics and machine learning.
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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

Definition at line 182 of file Pipeline.h.

◆ ParentOperation

Definition at line 183 of file Pipeline.h.

◆ ParseOperation

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

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 )

◆ makeParent()

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

◆ parse()

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

◆ prepareForStandardization()

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

◆ prepareForValidation()

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

◆ reapplyWedging()

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

◆ serialize()

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

◆ standardize()

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

◆ validate()

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

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.