RDKit
Open-source cheminformatics and machine learning.
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RDKit::MolStandardize::CleanupParameters Struct Reference

The CleanupParameters structure defines the default parameters for the. More...

#include <MolStandardize.h>

Public Member Functions

 CleanupParameters ()
 

Public Attributes

std::string rdbase = rdbase_cstr != nullptr ? rdbase_cstr : ""
 
std::string normalizations
 
std::string acidbaseFile
 
std::string fragmentFile
 
std::string tautomerTransforms
 
int maxRestarts
 
int maxTautomers
 
bool preferOrganic
 
bool doCanonical
 

Detailed Description

The CleanupParameters structure defines the default parameters for the.

Notes:

  • To customize the parameters, the stucture must be initialized first. (Another on the TODO list)
    • For this project, not all the parameters have been revealed. (TODO)

Definition at line 40 of file MolStandardize.h.

Constructor & Destructor Documentation

◆ CleanupParameters()

RDKit::MolStandardize::CleanupParameters::CleanupParameters ( )
inline

Definition at line 62 of file MolStandardize.h.

Member Data Documentation

◆ acidbaseFile

std::string RDKit::MolStandardize::CleanupParameters::acidbaseFile

Definition at line 48 of file MolStandardize.h.

◆ doCanonical

bool RDKit::MolStandardize::CleanupParameters::doCanonical

Definition at line 59 of file MolStandardize.h.

◆ fragmentFile

std::string RDKit::MolStandardize::CleanupParameters::fragmentFile

Definition at line 49 of file MolStandardize.h.

◆ maxRestarts

int RDKit::MolStandardize::CleanupParameters::maxRestarts

Definition at line 53 of file MolStandardize.h.

◆ maxTautomers

int RDKit::MolStandardize::CleanupParameters::maxTautomers

Definition at line 55 of file MolStandardize.h.

◆ normalizations

std::string RDKit::MolStandardize::CleanupParameters::normalizations

Definition at line 47 of file MolStandardize.h.

◆ preferOrganic

bool RDKit::MolStandardize::CleanupParameters::preferOrganic

Definition at line 57 of file MolStandardize.h.

◆ rdbase

std::string RDKit::MolStandardize::CleanupParameters::rdbase = rdbase_cstr != nullptr ? rdbase_cstr : ""

Definition at line 46 of file MolStandardize.h.

◆ tautomerTransforms

std::string RDKit::MolStandardize::CleanupParameters::tautomerTransforms

Definition at line 51 of file MolStandardize.h.

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