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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 () |
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... | |
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 56 of file MolEnumerator.h.
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Definition at line 58 of file MolEnumerator.h.
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Definition at line 59 of file MolEnumerator.h.
References PRECONDITION.
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Definition at line 63 of file MolEnumerator.h.
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Definition at line 66 of file MolEnumerator.h.
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inlineoverridevirtual |
\override
Implements RDKit::MolEnumerator::MolEnumeratorOp.
Definition at line 87 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 68 of file MolEnumerator.h.