RDKit
Open-source cheminformatics and machine learning.
Tetrahedral.h
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1 //
2 //
3 // Copyright (C) 2020 Schrödinger, LLC
4 //
5 // @@ All Rights Reserved @@
6 // This file is part of the RDKit.
7 // The contents are covered by the terms of the BSD license
8 // which is included in the file license.txt, found at the root
9 // of the RDKit source tree.
10 //
11 #pragma once
12 
13 #include "Configuration.h"
14 
15 namespace RDKit {
16 namespace CIPLabeler {
17 
18 class Tetrahedral : public Configuration {
19  public:
20  Tetrahedral() = delete;
21 
22  Tetrahedral(const CIPMol &mol, Atom *focus);
23 
24  void setPrimaryLabel(Descriptor desc) override;
25 
26  Descriptor label(const Rules &comp) override;
27 
28  Descriptor label(Node *node, Digraph &digraph, const Rules &comp) override;
29 
30  private:
31  Descriptor label(Node *node, const Rules &comp) const;
32 };
33 
34 } // namespace CIPLabeler
35 } // namespace RDKit
The class for representing atoms.
Definition: Atom.h:68
void setPrimaryLabel(Descriptor desc) override
Tetrahedral(const CIPMol &mol, Atom *focus)
Descriptor label(const Rules &comp) override
Descriptor label(Node *node, Digraph &digraph, const Rules &comp) override
Std stuff.
Definition: Abbreviations.h:18