RDKit
Open-source cheminformatics and machine learning.
SequenceRule.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 <stdexcept>
14#include <memory>
15#include <vector>
16
17#include "../Descriptor.h"
18#include "../Edge.h"
19#include "../Node.h"
20#include "../Sort.h"
21#include "Pairlist.h"
22
23namespace RDKit {
24namespace CIPLabeler {
25
26class CIPMol;
27
28namespace {
29template <typename T>
30inline int three_way_comparison(const T &x, const T &y) {
31 return x < y ? -1 : (x == y ? 0 : 1);
32}
33} // namespace
34
36 public:
38
39 virtual ~SequenceRule();
40
41 Descriptor getBondLabel(const Edge *edge) const;
42
43 int getComparision(const Edge *a, const Edge *b) const;
44
45 virtual int getComparision(const Edge *a, const Edge *b, bool deep) const;
46
47 virtual const Sort *getSorter() const;
48
49 int recursiveCompare(const Edge *a, const Edge *b) const;
50
51 void setSorter(const Sort *sorter);
52
53 Priority sort(const Node *node, std::vector<Edge *> &edges, bool deep) const;
54
55 Priority sort(const Node *node, std::vector<Edge *> &edges) const;
56
57 virtual int compare(const Edge *a, const Edge *b) const = 0;
58
59 protected:
60 std::unique_ptr<const Sort> dp_sorter = nullptr;
61
62 private:
63 bool areUpEdges(Node *aNode, Node *bNode, Edge *aEdge, Edge *bEdge) const;
64};
65
66} // namespace CIPLabeler
67} // namespace RDKit
int recursiveCompare(const Edge *a, const Edge *b) const
int getComparision(const Edge *a, const Edge *b) const
virtual const Sort * getSorter() const
Descriptor getBondLabel(const Edge *edge) const
virtual int getComparision(const Edge *a, const Edge *b, bool deep) const
std::unique_ptr< const Sort > dp_sorter
Definition: SequenceRule.h:60
virtual int compare(const Edge *a, const Edge *b) const =0
Priority sort(const Node *node, std::vector< Edge * > &edges, bool deep) const
Priority sort(const Node *node, std::vector< Edge * > &edges) const
void setSorter(const Sort *sorter)
Std stuff.
Definition: Abbreviations.h:19