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33 lines
1.1 KiB
C++
33 lines
1.1 KiB
C++
//
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// Copyright (C) 2016 Novartis Institutes for BioMedical Research
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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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#include <RDGeneral/export.h>
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#pragma once
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#include "../RDKitBase.h"
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#include "StructChecker.h"
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namespace RDKit {
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namespace StructureCheck {
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struct RDKIT_STRUCTCHECKER_EXPORT Neighbourhood { // a set of an atom neighbours
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std::vector<unsigned> Atoms; // indices of atoms
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std::vector<unsigned> Bonds; // indices of bonds
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};
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RDKIT_STRUCTCHECKER_EXPORT void SetupNeighbourhood(const ROMol &mol,
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std::vector<Neighbourhood> &neighbour_array);
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RDKIT_STRUCTCHECKER_EXPORT bool getMolAtomPoints(const ROMol &mol,
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std::vector<RDGeom::Point3D> &atomPoint, bool twod=false);
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RDKIT_STRUCTCHECKER_EXPORT std::string LogNeighbourhood(
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const ROMol &mol, unsigned int idx,
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const std::vector<Neighbourhood> &bneighbour_array);
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}
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}
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