![]() |
RDKit
Open-source cheminformatics and machine learning.
|
#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} |
Definition at line 23 of file Pipeline.h.
bool RDKit::MolStandardize::PipelineOptions::allowAromaticBondType {false} |
Definition at line 31 of file Pipeline.h.
bool RDKit::MolStandardize::PipelineOptions::allowAtomBondClashExemption {true} |
Definition at line 38 of file Pipeline.h.
bool RDKit::MolStandardize::PipelineOptions::allowDativeBondType {false} |
Definition at line 32 of file Pipeline.h.
bool RDKit::MolStandardize::PipelineOptions::allowEmptyMolecules {false} |
Definition at line 29 of file Pipeline.h.
bool RDKit::MolStandardize::PipelineOptions::allowEnhancedStereo {false} |
Definition at line 30 of file Pipeline.h.
bool RDKit::MolStandardize::PipelineOptions::allowLongBondsInRings {true} |
Definition at line 37 of file Pipeline.h.
double RDKit::MolStandardize::PipelineOptions::atomClashLimit {0.03} |
Definition at line 34 of file Pipeline.h.
double RDKit::MolStandardize::PipelineOptions::bondLengthLimit {100.} |
Definition at line 36 of file Pipeline.h.
double RDKit::MolStandardize::PipelineOptions::is2DZeroThreshold {1e-3} |
Definition at line 33 of file Pipeline.h.
std::string RDKit::MolStandardize::PipelineOptions::metalNof {"[Li,Na,K,Rb,Cs,Fr]~[#7,#8,F]"} |
Definition at line 42 of file Pipeline.h.
std::string RDKit::MolStandardize::PipelineOptions::metalNon {} |
Definition at line 43 of file Pipeline.h.
double RDKit::MolStandardize::PipelineOptions::minMedianBondLength {1e-3} |
Definition at line 35 of file Pipeline.h.
std::string RDKit::MolStandardize::PipelineOptions::normalizerData |
Definition at line 45 of file Pipeline.h.
unsigned int RDKit::MolStandardize::PipelineOptions::normalizerMaxRestarts {200} |
Definition at line 83 of file Pipeline.h.
bool RDKit::MolStandardize::PipelineOptions::outputV2000 {false} |
Definition at line 87 of file Pipeline.h.
bool RDKit::MolStandardize::PipelineOptions::reportAllFailures {true} |
Definition at line 28 of file Pipeline.h.
double RDKit::MolStandardize::PipelineOptions::scaledMedianBondLength {1.} |
Definition at line 84 of file Pipeline.h.
bool RDKit::MolStandardize::PipelineOptions::strictParsing {false} |
Definition at line 25 of file Pipeline.h.