/usr/include/rdkit/GraphMol/Chirality.h is in librdkit-dev 201603.5-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 | //
// 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.
*/
#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.
*/
void assignAtomCIPRanks(const ROMol &mol, UINT_VECT &ranks);
}
}
/// @endcond
#endif
|