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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) | |
StereoGroupType | getGroupType () const |
const std::vector< Atom * > & | getAtoms () const |
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 41 of file StereoGroup.h.
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Definition at line 47 of file StereoGroup.h.
RDKit::StereoGroup::StereoGroup | ( | StereoGroupType | grouptype, |
std::vector< Atom *> && | atoms | ||
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const std::vector<Atom*>& RDKit::StereoGroup::getAtoms | ( | ) | const |
StereoGroupType RDKit::StereoGroup::getGroupType | ( | ) | const |
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Definition at line 57 of file StereoGroup.h.
References RDKIT_GRAPHMOL_EXPORT, RDKit::removeGroupsWithAtom(), and RDKit::removeGroupsWithAtoms().
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inline |
Definition at line 54 of file StereoGroup.h.