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

This is a class for providing enumeration options that control. More...

#include <Enumerate.h>

Public Member Functions

 EnumerationParams ()
 
 EnumerationParams (const EnumerationParams &rhs)
 

Public Attributes

int reagentMaxMatchCount
 
bool sanePartialProducts
 

Detailed Description

This is a class for providing enumeration options that control.

Option reagentMaxMatchCount [default INT_MAX] This specifies how many times the reactant template can match a reagent.

sanePartialProducts [default false] If true, forces all products of the reagent plus the product templates
\ pass chemical sanitization. Note that if the product template itself
\ does not pass sanitization, then none of the products will.

Definition at line 60 of file Enumerate.h.

Constructor & Destructor Documentation

RDKit::EnumerationParams::EnumerationParams ( )
inline

Definition at line 64 of file Enumerate.h.

Referenced by RDKit::EnumerateLibrary::EnumerateLibrary(), and EnumerationParams().

RDKit::EnumerationParams::EnumerationParams ( const EnumerationParams rhs)
inline

Definition at line 68 of file Enumerate.h.

References EnumerationParams(), and RDKit::removeNonmatchingReagents().

Member Data Documentation

int RDKit::EnumerationParams::reagentMaxMatchCount

Definition at line 62 of file Enumerate.h.

bool RDKit::EnumerationParams::sanePartialProducts

Definition at line 63 of file Enumerate.h.


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