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RDKit
Open-source cheminformatics and machine learning.
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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.