1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
|
//
//
// Copyright (C) 2020 Schrödinger, LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#pragma once
#include "Configuration.h"
namespace RDKit {
namespace CIPLabeler {
class Sp2Bond : public Configuration {
public:
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;
private:
Bond *dp_bond;
// bond->getStereo() can return both E/Z or CIS/TRANS,
// so we cache CIS/TRANS we found.
Bond::BondStereo d_cfg;
}; // namespace CIPLabeler
} // namespace CIPLabeler
} // namespace RDKit
|
