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