RDKit
Open-source cheminformatics and machine learning.
Chirality.h
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//
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// Copyright (C) 2008 Greg Landrum
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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/*! \file Chirality.h
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\brief Not intended for client-code use.
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*/
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#include <
RDGeneral/export.h
>
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#ifndef _RD_CHIRALITY_20AUG2008_H_
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#define _RD_CHIRALITY_20AUG2008_H_
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#include <
RDGeneral/types.h
>
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#include <
GraphMol/Bond.h
>
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/// @cond
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namespace
RDKit
{
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class
Atom;
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class
Bond;
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class
ROMol;
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namespace
Chirality {
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/*!
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\param mol the molecule to be altered
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\param ranks used to return the set of ranks.
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Should be at least mol.getNumAtoms() long.
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<b>Notes:</b>
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- All atoms gain a property common_properties::_CIPRank with their overall
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CIP ranking.
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*/
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RDKIT_GRAPHMOL_EXPORT
void
assignAtomCIPRanks(
const
ROMol &mol,
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UINT_VECT
&ranks);
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RDKIT_GRAPHMOL_EXPORT
bool
hasStereoBondDir(
const
Bond *bond);
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/**
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* Returns the first neighboring bond that can be found which has a stereo
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* bond direction set. If no such bond can be found, it returns null. No
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* checks are made to ensure there aren't any other conflicting directed bonds.
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*/
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RDKIT_GRAPHMOL_EXPORT
const
Bond *getNeighboringDirectedBond(
const
ROMol &mol,
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const
Atom *atom);
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/**
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* This just translates the labels, setting/translating StereoAtoms or the
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* label is not the responsibility of this function. If the passed label is not
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* E/Z, it will be returned unchanged.
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*/
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RDKIT_GRAPHMOL_EXPORT
Bond::BondStereo
translateEZLabelToCisTrans(
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Bond::BondStereo
label);
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}
// namespace Chirality
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}
// namespace RDKit
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/// @endcond
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#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
GraphMol
Chirality.h
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