RDKit
Open-source cheminformatics and machine learning.
Enumerate.h File Reference

Contains the public API of the for the reaction enumeration engine. More...

#include "EnumerateBase.h"

Go to the source code of this file.

Classes

struct  RDKit::EnumerationParams
 This is a class for providing enumeration options that control. More...
 
class  RDKit::EnumerateLibrary
 This is a class for running reactions on sets of reagents. More...
 

Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 

Functions

EnumerationTypes::BBS RDKit::removeNonmatchingReagents (const ChemicalReaction &rxn, EnumerationTypes::BBS bbs, const EnumerationParams &params=EnumerationParams())
 Helper function, remove reagents that are incompatible. More...
 
bool RDKit::EnumerateLibraryCanSerialize ()
 

Detailed Description

Contains the public API of the for the reaction enumeration engine.

Note that this should be considered beta and that the API may change in future releases.

Definition in file Enumerate.h.