RDKit
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CanonicalizeStereoGroups.h
Go to the documentation of this file.
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//
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// Copyright (C) 2002-2024 RDKit contributors
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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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#include <
RDGeneral/export.h
>
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#ifndef RD_CANONICALIZESTEROGROUPS_H
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#define RD_CANONICALIZESTEROGROUPS_H
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#include <string>
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#include <vector>
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#include <memory>
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#include <cstdint>
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#include <limits>
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namespace
RDKit
{
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enum class
StereoGroupAbsOptions
{
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OnlyIncludeWhenOtherGroupsExist
=
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0,
// when stereo groups are canonicalized, ABS groups are added only
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// when other Stereo Groups are added this prevents a mol from having
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// JUST an ABS stereo group
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NeverInclude
,
// Abs groups are never included, Just AND and OR groups after
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// stereo group canonicalization
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AlwaysInclude
// when stereo groups are canonicalized, ABS groups are added
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// only when other Stereo Groups are added this prevents a mol
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// from having JUST an ABS stereo group
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};
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class
RigorousEnhancedStereoException
:
public
std::runtime_error {
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public
:
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explicit
RigorousEnhancedStereoException
(std::string
message
)
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: std::runtime_error(
message
) {};
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};
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RDKIT_SMILESPARSE_EXPORT
void
canonicalizeStereoGroups
(
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std::unique_ptr<ROMol> &mol,
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StereoGroupAbsOptions
outputAbsoluteGroups
=
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StereoGroupAbsOptions::OnlyIncludeWhenOtherGroupsExist
);
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}
// namespace RDKit
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#endif
RDKit::RigorousEnhancedStereoException
Definition
CanonicalizeStereoGroups.h:34
RDKit::RigorousEnhancedStereoException::RigorousEnhancedStereoException
RigorousEnhancedStereoException(std::string message)
Definition
CanonicalizeStereoGroups.h:36
export.h
RDKIT_SMILESPARSE_EXPORT
#define RDKIT_SMILESPARSE_EXPORT
Definition
export.h:505
RDKit
Std stuff.
Definition
Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition
RDValue-doublemagic.h:372
RDKit::StereoGroupAbsOptions
StereoGroupAbsOptions
Definition
CanonicalizeStereoGroups.h:22
RDKit::StereoGroupAbsOptions::OnlyIncludeWhenOtherGroupsExist
@ OnlyIncludeWhenOtherGroupsExist
RDKit::StereoGroupAbsOptions::NeverInclude
@ NeverInclude
RDKit::StereoGroupAbsOptions::AlwaysInclude
@ AlwaysInclude
RDKit::canonicalizeStereoGroups
RDKIT_SMILESPARSE_EXPORT void canonicalizeStereoGroups(std::unique_ptr< ROMol > &mol, StereoGroupAbsOptions outputAbsoluteGroups=StereoGroupAbsOptions::OnlyIncludeWhenOtherGroupsExist)
GraphMol
SmilesParse
CanonicalizeStereoGroups.h
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