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Utilites.h
Go to the documentation of this file.
//
// 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);
} // namespace StructureCheck
} // namespace RDKit
RDKitBase.h
pulls in the core RDKit functionality
StructChecker.h
Contains the public API of the StructChecker.
RDKit::ROMol
Definition ROMol.h:319
export.h
RDKIT_STRUCTCHECKER_EXPORT
#define RDKIT_STRUCTCHECKER_EXPORT
Definition export.h:553
RDKit::StructureCheck
Definition Pattern.h:16
RDKit::StructureCheck::LogNeighbourhood
RDKIT_STRUCTCHECKER_EXPORT std::string LogNeighbourhood(const ROMol &mol, unsigned int idx, const std::vector< Neighbourhood > &bneighbour_array)
RDKit::StructureCheck::getMolAtomPoints
RDKIT_STRUCTCHECKER_EXPORT bool getMolAtomPoints(const ROMol &mol, std::vector< RDGeom::Point3D > &atomPoint, bool twod=false)
RDKit::StructureCheck::SetupNeighbourhood
RDKIT_STRUCTCHECKER_EXPORT void SetupNeighbourhood(const ROMol &mol, std::vector< Neighbourhood > &neighbour_array)
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::StructureCheck::Neighbourhood
Definition Utilites.h:19
RDKit::StructureCheck::Neighbourhood::Atoms
std::vector< unsigned > Atoms
Definition Utilites.h:20
RDKit::StructureCheck::Neighbourhood::Bonds
std::vector< unsigned > Bonds
Definition Utilites.h:21