RDKit
Open-source cheminformatics and machine learning.
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#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 > ¶msList) |
RDKIT_MOLENUMERATOR_EXPORT MolBundle | RDKit::MolEnumerator::enumerate (const ROMol &mol, size_t maxPerOperation=0) |
MolBundle | RDKit::MolEnumerator::enumerate (const ROMol &mol, const MolEnumeratorParams ¶ms) |
Variables | |
const std::string | RDKit::MolEnumerator::detail::idxPropName |