File: Rule4b.h

package info (click to toggle)
rdkit 202009.4-1
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 129,624 kB
  • sloc: cpp: 288,030; python: 75,571; java: 6,999; ansic: 5,481; sql: 1,968; yacc: 1,842; lex: 1,254; makefile: 572; javascript: 461; xml: 229; fortran: 183; sh: 134; cs: 93
file content (64 lines) | stat: -rw-r--r-- 1,616 bytes parent folder | download
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
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
//
//
//  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 <vector>

#include "SequenceRule.h"

namespace RDKit {
namespace CIPLabeler {

/**
 * A descriptor pair rule. This rule defines that like descriptor pairs have
 * priority over unlike descriptor pairs.
 *
 */
class Rule4b : public SequenceRule {

public:
  Rule4b();

  Rule4b(Descriptor ref);

  int compare(const Edge *a, const Edge *b) const override;

private:
  const Descriptor d_ref = Descriptor::NONE;

  std::vector<Descriptor> getReferenceDescriptors(const Node *node) const;

  bool hasDescriptors(const Node *node) const;

  bool getReference(const std::vector<const Node *> &nodes,
                    std::vector<Descriptor> &result) const;

  std::vector<std::vector<const Node *>> initialLevel(const Node *node) const;

  std::vector<std::vector<const Node *>>
  getNextLevel(const std::vector<std::vector<const Node *>> &prevLevel) const;

  std::vector<const Node *>
  toNodeList(const std::vector<Edge *> &eqEdges) const;

  std::vector<PairList>
  newPairLists(const std::vector<Descriptor> &descriptors) const;

  void fillPairs(const Node *beg, PairList &plist) const;

  int comparePairs(const Node *a, const Node *b, Descriptor refA,
                   Descriptor refB) const;

  Sort getRefSorter(const SequenceRule *replacement_rule) const;
};

} // namespace CIPLabeler
} // namespace RDKit