![]() |
RDKit
Open-source cheminformatics and machine learning.
|
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 ¶ms) |
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
.