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RDKit
Open-source cheminformatics and machine learning.
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#include <StereoGroup.h>
Public Member Functions | |
StereoGroup () | |
StereoGroup (StereoGroupType grouptype, std::vector< Atom * > &&atoms, unsigned readId=0) | |
StereoGroup (StereoGroupType grouptype, const std::vector< Atom * > &atoms, unsigned readId=0) | |
StereoGroup (const StereoGroup &other)=default | |
StereoGroup & | operator= (const StereoGroup &other)=default |
StereoGroup (StereoGroup &&other)=default | |
StereoGroup & | operator= (StereoGroup &&other)=default |
StereoGroupType | getGroupType () const |
const std::vector< Atom * > & | getAtoms () const |
unsigned | getReadId () const |
unsigned | getWriteId () const |
void | setWriteId (unsigned id) |
bool | operator== (const StereoGroup &other) const |
bool | operator!= (const StereoGroup &other) const |
StereoGroup is a collection of atoms with a known stereochemical relationship
Used to help represent a sample with unknown stereochemistry, or that is a mix of diastereomers.
Definition at line 43 of file StereoGroup.h.
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Definition at line 54 of file StereoGroup.h.
RDKit::StereoGroup::StereoGroup | ( | StereoGroupType | grouptype, |
std::vector< Atom * > && | atoms, | ||
unsigned | readId = 0 |
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RDKit::StereoGroup::StereoGroup | ( | StereoGroupType | grouptype, |
const std::vector< Atom * > & | atoms, | ||
unsigned | readId = 0 |
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default |
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StereoGroupType RDKit::StereoGroup::getGroupType | ( | ) | const |
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Definition at line 68 of file StereoGroup.h.
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Definition at line 69 of file StereoGroup.h.
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Definition at line 77 of file StereoGroup.h.
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default |
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default |
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Definition at line 74 of file StereoGroup.h.
Definition at line 70 of file StereoGroup.h.