RDKit
Open-source cheminformatics and machine learning.
Rule2.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 "SequenceRule.h"
14 
15 namespace RDKit {
16 
17 namespace CIPLabeler {
18 
19 /**
20  * <b>Sequence Rule 2</b>
21  * <i>"Higher atomic mass number precedes lower."</i>
22  *
23  * To resolve the ambiguity of what the "atomic mass"
24  * is in case of duplicate nodes, isotpes, etc, this is
25  * implmemented as the "proposed" rule 2 from the original
26  * paper:
27  *
28  * <i>"Higher mass precedes lower mass, where mass is defined
29  * in the case of a duplicate node as 0, an atom with isotope
30  * indicated as its exact isotopic mass, and in all other
31  * cases as the element’s atomic weight."</i>
32  */
33 class Rule2 : public SequenceRule {
34 
35 public:
36  Rule2();
37 
38  int compare(const Edge *a, const Edge *b) const override;
39 };
40 
41 } // namespace CIPLabeler
42 } // namespace RDKit
int compare(const Edge *a, const Edge *b) const override
Std stuff.
Definition: Abbreviations.h:17