RDKit
Open-source cheminformatics and machine learning.
Sp2Bond.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 Sp2Bond : public Configuration {
19  public:
20  Sp2Bond() = delete;
21 
22  Sp2Bond(const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom,
23  Bond::BondStereo cfg);
24 
25  void setPrimaryLabel(Descriptor desc) override;
26 
27  Descriptor label(const Rules &comp) override;
28 
29  Descriptor label(Node *root1, Digraph &digraph, const Rules &comp) override;
30 
31  private:
32  Bond *dp_bond;
33 
34  // bond->getStereo() can return both E/Z or CIS/TRANS,
35  // so we cache CIS/TRANS we found.
36  Bond::BondStereo d_cfg;
37 
38 }; // namespace CIPLabeler
39 
40 } // namespace CIPLabeler
41 } // namespace RDKit
The class for representing atoms.
Definition: Atom.h:68
class for representing a bond
Definition: Bond.h:47
BondStereo
the nature of the bond's stereochem (for cis/trans)
Definition: Bond.h:95
void setPrimaryLabel(Descriptor desc) override
Descriptor label(Node *root1, Digraph &digraph, const Rules &comp) override
Sp2Bond(const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom, Bond::BondStereo cfg)
Descriptor label(const Rules &comp) override
Std stuff.
Definition: Abbreviations.h:19