RDKit
Open-source cheminformatics and machine learning.
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#include <StructChecker.h>
Public Member Functions | |
AugmentedAtom () | |
AugmentedAtom (const std::string &symbol, const std::string &name, int charge, RadicalType radical, AATopology topology) | |
Public Attributes | |
std::string | AtomSymbol |
std::string | ShortName |
int | Charge |
RadicalType | Radical |
AATopology | Topology |
std::vector< Ligand > | Ligands |
Definition at line 76 of file StructChecker.h.
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inline |
Definition at line 84 of file StructChecker.h.
References RDKit::StructureCheck::ANY_CHARGE, RDKit::StructureCheck::ANY_RADICAL, and RDKit::StructureCheck::TP_NONE.
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inline |
Definition at line 87 of file StructChecker.h.
std::string RDKit::StructureCheck::AugmentedAtom::AtomSymbol |
Definition at line 77 of file StructChecker.h.
int RDKit::StructureCheck::AugmentedAtom::Charge |
Definition at line 79 of file StructChecker.h.
std::vector<Ligand> RDKit::StructureCheck::AugmentedAtom::Ligands |
Definition at line 82 of file StructChecker.h.
RadicalType RDKit::StructureCheck::AugmentedAtom::Radical |
Definition at line 80 of file StructChecker.h.
std::string RDKit::StructureCheck::AugmentedAtom::ShortName |
Definition at line 78 of file StructChecker.h.
AATopology RDKit::StructureCheck::AugmentedAtom::Topology |
Definition at line 81 of file StructChecker.h.