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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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#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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/// @cond
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namespace
RDKit
{
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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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void
assignAtomCIPRanks(
const
ROMol &mol,
UINT_VECT
&ranks);
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}
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}
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/// @endcond
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#endif
types.h
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition:
Atom.h:28
RDKit::UINT_VECT
std::vector< UINT > UINT_VECT
Definition:
types.h:165
GraphMol
Chirality.h
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