RDKit: Utilites.h Source File

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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 }
RDKit::StructureCheck::Neighbourhood
Definition: Utilites.h:17
RDKit::StructureCheck::LogNeighbourhood
std::string LogNeighbourhood(const ROMol &mol, unsigned int idx, const std::vector< Neighbourhood > &bneighbour_array)
StructChecker.h
Contains the public API of the StructChecker.
RDKit::StructureCheck::SetupNeighbourhood
void SetupNeighbourhood(const ROMol &mol, std::vector< Neighbourhood > &neighbour_array)
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:103
RDKit::StructureCheck::Neighbourhood::Bonds
std::vector< unsigned > Bonds
Definition: Utilites.h:19
RDKit::StructureCheck::Neighbourhood::Atoms
std::vector< unsigned > Atoms
Definition: Utilites.h:18
RDKit
Std stuff.
Definition: Atom.h:29
RDKit::StructureCheck::getMolAtomPoints
bool getMolAtomPoints(const ROMol &mol, std::vector< RDGeom::Point3D > &atomPoint, bool twod=false)