Open-source cheminformatics and machine learning.
Contains the public API of the for the reaction enumeration engine. More...
|This is a class for providing enumeration options that control. More...|
|This is a class for running reactions on sets of reagents. More...|
|Includes a bunch of functionality for handling Atom and Bond queries. |
|EnumerationTypes::BBS||RDKit::removeNonmatchingReagents (const ChemicalReaction &rxn, EnumerationTypes::BBS bbs, const EnumerationParams ¶ms=EnumerationParams())|
|Helper function, remove reagents that are incompatible. More...|
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.