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RDKit
Open-source cheminformatics and machine learning.
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Molecule enumeration operation corresponding to position variation bonds. More...
#include <MolEnumerator.h>
Public Member Functions | |
PositionVariationOp () | |
PositionVariationOp (const std::shared_ptr< ROMol > mol) | |
PositionVariationOp (const ROMol &mol) | |
PositionVariationOp (const PositionVariationOp &other) | |
PositionVariationOp & | operator= (const PositionVariationOp &other) |
std::vector< size_t > | getVariationCounts () const override |
\override More... | |
std::unique_ptr< ROMol > | operator() (const std::vector< size_t > &which) const override |
\override More... | |
void | initFromMol (const ROMol &mol) override |
\override More... | |
std::unique_ptr< MolEnumeratorOp > | copy () const override |
\override More... | |
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MolEnumeratorOp () | |
virtual | ~MolEnumeratorOp () |
Molecule enumeration operation corresponding to position variation bonds.
This uses ATTACH and ENDPTS properties on bonds and requires that the bond has one dummy atom (which will be discarded). The other atom of the bond will be connected to the atoms listed in the ENDPTS property
Definition at line 50 of file MolEnumerator.h.
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Definition at line 52 of file MolEnumerator.h.
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Definition at line 53 of file MolEnumerator.h.
References PRECONDITION.
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Definition at line 57 of file MolEnumerator.h.
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Definition at line 60 of file MolEnumerator.h.
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inlineoverridevirtual |
\override
Implements RDKit::MolEnumerator::MolEnumeratorOp.
Definition at line 81 of file MolEnumerator.h.
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overridevirtual |
\override
Implements RDKit::MolEnumerator::MolEnumeratorOp.
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overridevirtual |
\override
Implements RDKit::MolEnumerator::MolEnumeratorOp.
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overridevirtual |
\override
Implements RDKit::MolEnumerator::MolEnumeratorOp.
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Definition at line 62 of file MolEnumerator.h.