RDKit
Open-source cheminformatics and machine learning.
RDKit::MolEnumerator Namespace Reference

Classes

class  MolEnumeratorOp
 abstract base class for the a molecule enumeration operation More...
 
class  PositionVariationOp
 Molecule enumeration operation corresponding to position variation bonds. More...
 
class  LinkNodeOp
 Molecule enumeration operation corresponding to LINKNODES. More...
 
struct  MolEnumeratorParams
 Parameters used to control the molecule enumeration. More...
 

Functions

RDKIT_MOLENUMERATOR_EXPORT MolBundle enumerate (const ROMol &mol, const MolEnumeratorParams &params)
 

Function Documentation

◆ enumerate()

RDKIT_MOLENUMERATOR_EXPORT MolBundle RDKit::MolEnumerator::enumerate ( const ROMol mol,
const MolEnumeratorParams params 
)

Returns a MolBundle containing the molecules resulting from applying the operator contained in params to mol.