RDKit
Open-source cheminformatics and machine learning.
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#include <Sp2Bond.h>
Public Member Functions | |
Sp2Bond ()=delete | |
Sp2Bond (const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom, Bond::BondStereo cfg) | |
void | setPrimaryLabel (Descriptor desc) override |
Descriptor | label (const Rules &comp) override |
Descriptor | label (Node *root1, Digraph &digraph, const Rules &comp) override |
Public Member Functions inherited from RDKit::CIPLabeler::Configuration | |
Configuration ()=delete | |
Configuration (const CIPMol &mol, Atom *focus) | |
Configuration (const CIPMol &mol, std::vector< Atom * > &&foci, bool atropisomerMode=false) | |
virtual | ~Configuration () |
Atom * | getFocus () const |
const std::vector< Atom * > & | getFoci () const |
const std::vector< Atom * > & | getCarriers () const |
Digraph & | getDigraph () |
Additional Inherited Members | |
Static Public Member Functions inherited from RDKit::CIPLabeler::Configuration | |
template<typename T > | |
static int | parity4 (const std::vector< T > &trg, const std::vector< T > &ref) |
Protected Member Functions inherited from RDKit::CIPLabeler::Configuration | |
Edge * | findInternalEdge (const std::vector< Edge * > &edges, Atom *f1, Atom *f2) |
bool | isInternalEdge (const Edge *edge, Atom *f1, Atom *f2) |
void | removeInternalEdges (std::vector< Edge * > &edges, Atom *f1, Atom *f2) |
bool | isDuplicateOrHydrogenEdge (const Edge *edge) |
void | removeDuplicatesAndHs (std::vector< Edge * > &edges) |
void | setCarriers (std::vector< Atom * > &&carriers) |
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delete |
RDKit::CIPLabeler::Sp2Bond::Sp2Bond | ( | const CIPMol & | mol, |
Bond * | bond, | ||
Atom * | startAtom, | ||
Atom * | endAtom, | ||
Bond::BondStereo | cfg | ||
) |
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overridevirtual |
Implements RDKit::CIPLabeler::Configuration.
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overridevirtual |
Reimplemented from RDKit::CIPLabeler::Configuration.
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overridevirtual |
Implements RDKit::CIPLabeler::Configuration.