RDKit
Open-source cheminformatics and machine learning.
Utilites.h
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1 //
2 // Copyright (C) 2016 Novartis Institutes for BioMedical Research
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #include <RDGeneral/export.h>
11 #pragma once
12 #include "../RDKitBase.h"
13 #include "StructChecker.h"
14 
15 namespace RDKit {
16 namespace StructureCheck {
17 
18 struct RDKIT_STRUCTCHECKER_EXPORT Neighbourhood { // a set of an atom neighbours
19  std::vector<unsigned> Atoms; // indices of atoms
20  std::vector<unsigned> Bonds; // indices of bonds
21 };
22 
24  std::vector<Neighbourhood> &neighbour_array);
26  std::vector<RDGeom::Point3D> &atomPoint, bool twod=false);
27 
29  const ROMol &mol, unsigned int idx,
30  const std::vector<Neighbourhood> &bneighbour_array);
31 }
32 }
RDKIT_STRUCTCHECKER_EXPORT std::string LogNeighbourhood(const ROMol &mol, unsigned int idx, const std::vector< Neighbourhood > &bneighbour_array)
Contains the public API of the StructChecker.
std::vector< unsigned > Bonds
Definition: Utilites.h:20
std::vector< unsigned > Atoms
Definition: Utilites.h:19
Std stuff.
Definition: Atom.h:30
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)
#define RDKIT_STRUCTCHECKER_EXPORT
Definition: export.h:606