RDKit: Rule2.h Source File

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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
15namespace RDKit {
16
17namespace 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 public:
35 Rule2();
36
37 int compare(const Edge *a, const Edge *b) const override;
38};
39
40} // namespace CIPLabeler
41} // namespace RDKit
SequenceRule.h
RDKit::CIPLabeler::Edge
Definition Edge.h:23
RDKit::CIPLabeler::Rule2::compare
int compare(const Edge *a, const Edge *b) const override
RDKit::CIPLabeler::Rule2::Rule2
Rule2()
RDKit::CIPLabeler::SequenceRule::SequenceRule
SequenceRule()
RDKit::CIPLabeler
Definition CIPLabeler.h:27
RDKit
Std stuff.
Definition Abbreviations.h:19