RDKit
Open-source cheminformatics and machine learning.
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 = std::getenv("RDBASE")
 
std::string normalizations
 
std::string acidbaseFile
 
std::string fragmentFile
 
std::string tautomerTransforms
 
int maxRestarts
 
int maxTautomers
 
bool preferOrganic
 

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()

Member Data Documentation

◆ acidbaseFile

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

Definition at line 44 of file MolStandardize.h.

◆ fragmentFile

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

Definition at line 45 of file MolStandardize.h.

◆ maxRestarts

int RDKit::MolStandardize::CleanupParameters::maxRestarts

Definition at line 49 of file MolStandardize.h.

◆ maxTautomers

int RDKit::MolStandardize::CleanupParameters::maxTautomers

Definition at line 51 of file MolStandardize.h.

◆ normalizations

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

Definition at line 43 of file MolStandardize.h.

◆ preferOrganic

bool RDKit::MolStandardize::CleanupParameters::preferOrganic

Definition at line 53 of file MolStandardize.h.

◆ rdbase

std::string RDKit::MolStandardize::CleanupParameters::rdbase = std::getenv("RDBASE")

Definition at line 42 of file MolStandardize.h.

◆ tautomerTransforms

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

Definition at line 47 of file MolStandardize.h.


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