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 #pragma once
11 #include "../RDKitBase.h"
12 #include "StructChecker.h"
13 
14 namespace RDKit {
15 namespace StructureCheck {
16 
17 struct Neighbourhood { // a set of an atom neighbours
18  std::vector<unsigned> Atoms; // indices of atoms
19  std::vector<unsigned> Bonds; // indices of bonds
20 };
21 
22 void SetupNeighbourhood(const ROMol &mol,
23  std::vector<Neighbourhood> &neighbour_array);
24 bool getMolAtomPoints(const ROMol &mol,
25  std::vector<RDGeom::Point3D> &atomPoint, bool twod=false);
26 
27 std::string LogNeighbourhood(
28  const ROMol &mol, unsigned int idx,
29  const std::vector<Neighbourhood> &bneighbour_array);
30 }
31 }
std::string LogNeighbourhood(const ROMol &mol, unsigned int idx, const std::vector< Neighbourhood > &bneighbour_array)
Contains the public API of the StructChecker.
void SetupNeighbourhood(const ROMol &mol, std::vector< Neighbourhood > &neighbour_array)
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:103
std::vector< unsigned > Bonds
Definition: Utilites.h:19
std::vector< unsigned > Atoms
Definition: Utilites.h:18
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
bool getMolAtomPoints(const ROMol &mol, std::vector< RDGeom::Point3D > &atomPoint, bool twod=false)