#include <Pipeline.h>

Public Attributes
bool	strictParsing {false}

bool	reportAllFailures {true}

bool	allowEmptyMolecules {false}

bool	allowEnhancedStereo {false}

bool	allowAromaticBondType {false}

bool	allowDativeBondType {false}

double	is2DZeroThreshold {1e-3}

double	atomClashLimit {0.03}

double	minMedianBondLength {1e-3}

double	bondLengthLimit {100.}

bool	allowLongBondsInRings {true}

bool	allowAtomBondClashExemption {true}

std::string	metalNof {"[Li,Na,K,Rb,Cs,Fr]~[#7,#8,F]"}

std::string	metalNon {}

std::string	normalizerData

unsigned int	normalizerMaxRestarts {200}

double	scaledMedianBondLength {1.}

bool	outputV2000 {false}

Detailed Description

Definition at line 23 of file Pipeline.h.

Member Data Documentation

◆ allowAromaticBondType

bool RDKit::MolStandardize::PipelineOptions::allowAromaticBondType {false}

Definition at line 31 of file Pipeline.h.

◆ allowAtomBondClashExemption

bool RDKit::MolStandardize::PipelineOptions::allowAtomBondClashExemption {true}

Definition at line 38 of file Pipeline.h.

◆ allowDativeBondType

bool RDKit::MolStandardize::PipelineOptions::allowDativeBondType {false}

Definition at line 32 of file Pipeline.h.

◆ allowEmptyMolecules

bool RDKit::MolStandardize::PipelineOptions::allowEmptyMolecules {false}

Definition at line 29 of file Pipeline.h.

◆ allowEnhancedStereo

bool RDKit::MolStandardize::PipelineOptions::allowEnhancedStereo {false}

Definition at line 30 of file Pipeline.h.

◆ allowLongBondsInRings

bool RDKit::MolStandardize::PipelineOptions::allowLongBondsInRings {true}

Definition at line 37 of file Pipeline.h.

◆ atomClashLimit

double RDKit::MolStandardize::PipelineOptions::atomClashLimit {0.03}

Definition at line 34 of file Pipeline.h.

◆ bondLengthLimit

double RDKit::MolStandardize::PipelineOptions::bondLengthLimit {100.}

Definition at line 36 of file Pipeline.h.

◆ is2DZeroThreshold

double RDKit::MolStandardize::PipelineOptions::is2DZeroThreshold {1e-3}

Definition at line 33 of file Pipeline.h.

◆ metalNof

std::string RDKit::MolStandardize::PipelineOptions::metalNof {"[Li,Na,K,Rb,Cs,Fr]~[#7,#8,F]"}

Definition at line 42 of file Pipeline.h.

◆ metalNon

std::string RDKit::MolStandardize::PipelineOptions::metalNon {}

Definition at line 43 of file Pipeline.h.

◆ minMedianBondLength

double RDKit::MolStandardize::PipelineOptions::minMedianBondLength {1e-3}

Definition at line 35 of file Pipeline.h.

◆ normalizerData

std::string RDKit::MolStandardize::PipelineOptions::normalizerData

Definition at line 45 of file Pipeline.h.

◆ normalizerMaxRestarts

unsigned int RDKit::MolStandardize::PipelineOptions::normalizerMaxRestarts {200}

Definition at line 83 of file Pipeline.h.

◆ outputV2000

bool RDKit::MolStandardize::PipelineOptions::outputV2000 {false}

Definition at line 87 of file Pipeline.h.

◆ reportAllFailures

bool RDKit::MolStandardize::PipelineOptions::reportAllFailures {true}

Definition at line 28 of file Pipeline.h.

◆ scaledMedianBondLength

double RDKit::MolStandardize::PipelineOptions::scaledMedianBondLength {1.}

Definition at line 84 of file Pipeline.h.

◆ strictParsing

bool RDKit::MolStandardize::PipelineOptions::strictParsing {false}

Definition at line 25 of file Pipeline.h.

The documentation for this struct was generated from the following file:

Pipeline.h

Public Attributes