mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
40 lines
1001 B
C++
40 lines
1001 B
C++
//
|
|
// Copyright (C) 2008 Greg Landrum
|
|
//
|
|
// @@ 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.
|
|
//
|
|
/*! \file Chirality.h
|
|
|
|
\brief Not intended for client-code use.
|
|
|
|
*/
|
|
#include <RDGeneral/export.h>
|
|
#ifndef _RD_CHIRALITY_20AUG2008_H_
|
|
#define _RD_CHIRALITY_20AUG2008_H_
|
|
#include <RDGeneral/types.h>
|
|
|
|
/// @cond
|
|
namespace RDKit {
|
|
class ROMol;
|
|
namespace Chirality {
|
|
/*!
|
|
\param mol the molecule to be altered
|
|
\param ranks used to return the set of ranks.
|
|
Should be at least mol.getNumAtoms() long.
|
|
|
|
<b>Notes:</b>
|
|
- All atoms gain a property common_properties::_CIPRank with their overall
|
|
CIP ranking.
|
|
|
|
*/
|
|
RDKIT_GRAPHMOL_EXPORT void assignAtomCIPRanks(const ROMol &mol,
|
|
UINT_VECT &ranks);
|
|
} // namespace Chirality
|
|
} // namespace RDKit
|
|
/// @endcond
|
|
#endif
|