RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
MolEnumerator.h File Reference
#include <RDGeneral/export.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolBundle.h>
#include <vector>
#include <map>
#include <string>
#include <memory>
#include <limits>

Go to the source code of this file.

Classes

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

Namespaces

namespace  RDKit
 Std stuff.
 
namespace  RDKit::MolEnumerator
 
namespace  RDKit::MolEnumerator::detail
 

Functions

void RDKit::MolEnumerator::detail::preserveOrigIndices (ROMol &mol)
 
void RDKit::MolEnumerator::detail::removeOrigIndices (ROMol &mol)
 
RDKIT_MOLENUMERATOR_EXPORT MolBundle RDKit::MolEnumerator::enumerate (const ROMol &mol, const std::vector< MolEnumeratorParams > &paramsList)
 
RDKIT_MOLENUMERATOR_EXPORT MolBundle RDKit::MolEnumerator::enumerate (const ROMol &mol, size_t maxPerOperation=0)
 
MolBundle RDKit::MolEnumerator::enumerate (const ROMol &mol, const MolEnumeratorParams &params)
 

Variables

const std::string RDKit::MolEnumerator::detail::idxPropName