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RDKit
Open-source cheminformatics and machine learning.
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Molecule enumeration operation corresponding to SRUs. More...
#include <MolEnumerator.h>
Public Member Functions | |
RepeatUnitOp () | |
RepeatUnitOp (const std::shared_ptr< ROMol > mol) | |
RepeatUnitOp (const ROMol &mol) | |
RepeatUnitOp (const RepeatUnitOp &other) | |
RepeatUnitOp & | operator= (const RepeatUnitOp &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 () |
Public Attributes | |
size_t | d_defaultRepeatCount |
Molecule enumeration operation corresponding to SRUs.
This should be considered a work-in-progress and to be somewhat fragile.
Known limitations:
Definition at line 167 of file MolEnumerator.h.
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inline |
Definition at line 169 of file MolEnumerator.h.
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inline |
Definition at line 170 of file MolEnumerator.h.
References PRECONDITION.
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inline |
Definition at line 174 of file MolEnumerator.h.
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inline |
Definition at line 175 of file MolEnumerator.h.
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inlineoverridevirtual |
\override
Implements RDKit::MolEnumerator::MolEnumeratorOp.
Definition at line 211 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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inline |
Definition at line 185 of file MolEnumerator.h.
References d_defaultRepeatCount.
size_t RDKit::MolEnumerator::RepeatUnitOp::d_defaultRepeatCount |