RDKit
Open-source cheminformatics and machine learning.
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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
15namespace RDKit {
16namespace CIPLabeler {
17
18class Sp2Bond : public Configuration {
19 public:
20 Sp2Bond() = delete;
21
22 Sp2Bond(const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom,
24
26
27 Descriptor label(const Rules &comp) override;
28
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:75
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.
bool rdvalue_is(const RDValue_cast_t)