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CanonicalizeStereoGroups.h
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//
// Copyright (C) 2002-2024 RDKit contributors
//
// @@ 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.
//
#include <RDGeneral/export.h>
#ifndef RD_CANONICALIZESTEROGROUPS_H
#define RD_CANONICALIZESTEROGROUPS_H
#include <string>
#include <vector>
#include <memory>
#include <cstdint>
#include <limits>
namespace RDKit {
enum class StereoGroupAbsOptions {
OnlyIncludeWhenOtherGroupsExist =
0, // when stereo groups are canonicalized, ABS groups are added only
// when other Stereo Groups are added this prevents a mol from having
// JUST an ABS stereo group
NeverInclude, // Abs groups are never included, Just AND and OR groups after
// stereo group canonicalization
AlwaysInclude // when stereo groups are canonicalized, ABS groups are added
// only when other Stereo Groups are added this prevents a mol
// from having JUST an ABS stereo group
};
class RigorousEnhancedStereoException : public std::runtime_error {
public:
explicit RigorousEnhancedStereoException(std::string message)
: std::runtime_error(message) {};
};
RDKIT_SMILESPARSE_EXPORT void canonicalizeStereoGroups(
std::unique_ptr<ROMol> &mol,
StereoGroupAbsOptions outputAbsoluteGroups =
StereoGroupAbsOptions::OnlyIncludeWhenOtherGroupsExist);
} // namespace RDKit
#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)