RDKit
Open-source cheminformatics and machine learning.
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Rule2.h
Go to the documentation of this file.
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//
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//
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// Copyright (C) 2020 Schrödinger, LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#pragma once
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#include "
SequenceRule.h
"
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namespace
RDKit
{
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namespace
CIPLabeler {
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/**
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* <b>Sequence Rule 2</b>
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* <i>"Higher atomic mass number precedes lower."</i>
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*
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* To resolve the ambiguity of what the "atomic mass"
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* is in case of duplicate nodes, isotpes, etc, this is
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* implmemented as the "proposed" rule 2 from the original
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* paper:
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*
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* <i>"Higher mass precedes lower mass, where mass is defined
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* in the case of a duplicate node as 0, an atom with isotope
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* indicated as its exact isotopic mass, and in all other
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* cases as the element’s atomic weight."</i>
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*/
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class
Rule2
:
public
SequenceRule
{
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public
:
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Rule2
();
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int
compare
(
const
Edge
*a,
const
Edge
*b)
const override
;
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};
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}
// namespace CIPLabeler
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}
// namespace RDKit
SequenceRule.h
RDKit::CIPLabeler::Edge
Definition
Edge.h:23
RDKit::CIPLabeler::Rule2
Definition
Rule2.h:33
RDKit::CIPLabeler::Rule2::compare
int compare(const Edge *a, const Edge *b) const override
RDKit::CIPLabeler::Rule2::Rule2
Rule2()
RDKit::CIPLabeler::SequenceRule
Definition
SequenceRule.h:36
RDKit
Std stuff.
Definition
Abbreviations.h:19
GraphMol
CIPLabeler
rules
Rule2.h
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