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RDKit
Open-source cheminformatics and machine learning.
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abstract base class for the a molecule enumeration operation More...
#include <MolEnumerator.h>
Public Member Functions | |
MolEnumeratorOp () | |
virtual | ~MolEnumeratorOp () |
virtual std::vector< size_t > | getVariationCounts () const =0 |
virtual std::unique_ptr< ROMol > | operator() (const std::vector< size_t > &which) const =0 |
returns a the molecule corresponding to a particular variation More... | |
virtual void | initFromMol (const ROMol &mol)=0 |
initializes this operation to work on a particular molecule More... | |
virtual std::unique_ptr< MolEnumeratorOp > | copy () const =0 |
polymorphic copy More... | |
abstract base class for the a molecule enumeration operation
Definition at line 27 of file MolEnumerator.h.
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inline |
Definition at line 29 of file MolEnumerator.h.
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inlinevirtual |
Definition at line 30 of file MolEnumerator.h.
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pure virtual |
polymorphic copy
Implemented in RDKit::MolEnumerator::LinkNodeOp, and RDKit::MolEnumerator::PositionVariationOp.
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pure virtual |
returns a vector of the number of possible variations at variability point covered by this operation
Implemented in RDKit::MolEnumerator::LinkNodeOp, and RDKit::MolEnumerator::PositionVariationOp.
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pure virtual |
initializes this operation to work on a particular molecule
Implemented in RDKit::MolEnumerator::LinkNodeOp, and RDKit::MolEnumerator::PositionVariationOp.
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pure virtual |
returns a the molecule corresponding to a particular variation
which.size() should be equal to the number of variation counts.
Implemented in RDKit::MolEnumerator::LinkNodeOp, and RDKit::MolEnumerator::PositionVariationOp.