Chirality.h
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//
// 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>
#include <GraphMol/Bond.h>
/// @cond
namespace RDKit {
class Atom;
class Bond;
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);
RDKIT_GRAPHMOL_EXPORT bool hasStereoBondDir(const Bond *bond);
/**
* Returns the first neighboring bond that can be found which has a stereo
* bond direction set. If no such bond can be found, it returns null. No
* checks are made to ensure there aren't any other conflicting directed bonds.
*/
RDKIT_GRAPHMOL_EXPORT const Bond *getNeighboringDirectedBond(const ROMol &mol,
const Atom *atom);
/**
* This just translates the labels, setting/translating StereoAtoms or the
* label is not the responsibility of this function. If the passed label is not
* E/Z, it will be returned unchanged.
*/
RDKIT_GRAPHMOL_EXPORT Bond::BondStereo translateEZLabelToCisTrans(
Bond::BondStereo label);
} // namespace Chirality
} // namespace RDKit
/// @endcond
#endif
types.h
Bond.h
RDKIT_GRAPHMOL_EXPORT
#define RDKIT_GRAPHMOL_EXPORT
Definition: export.h:307
RDKit::UINT_VECT
std::vector< UINT > UINT_VECT
Definition: types.h:273
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::Bond::BondStereo
BondStereo
the nature of the bond's stereochem (for cis/trans)
Definition: Bond.h:95
export.h