/usr/include/rdkit/GraphMol/FileParsers/MolFileStereochem.h is in librdkit-dev 201503-3.
This file is owned by root:root, with mode 0o644.
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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 | // $Id$
//
// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ 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.
//
#ifndef _RD_MOL_FILE_STEREOCHEM_H_
#define _RD_MOL_FILE_STEREOCHEM_H_
#include <GraphMol/RDKitBase.h>
namespace RDKit {
void DetectAtomStereoChemistry(RWMol &mol, const Conformer *conf);
void DetectBondStereoChemistry(ROMol &mol, const Conformer *conf);
void WedgeMolBonds(ROMol &mol, const Conformer *conf);
INT_MAP_INT pickBondsToWedge(const ROMol &mol);
void ClearSingleBondDirFlags(ROMol &mol);
Bond::BondDir DetermineBondWedgeState(const Bond *bond,
const INT_MAP_INT &wedgeBonds,
const Conformer *conf);
}
#endif
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