RDKit
Open-source cheminformatics and machine learning.
Utilites.h
Go to the documentation of this file.
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//
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// Copyright (C) 2016 Novartis Institutes for BioMedical Research
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <
RDGeneral/export.h
>
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#pragma once
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#include "../RDKitBase.h"
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#include "
StructChecker.h
"
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namespace
RDKit
{
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namespace
StructureCheck {
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struct
RDKIT_STRUCTCHECKER_EXPORT
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Neighbourhood
{
// a set of an atom neighbours
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std::vector<unsigned>
Atoms
;
// indices of atoms
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std::vector<unsigned>
Bonds
;
// indices of bonds
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};
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RDKIT_STRUCTCHECKER_EXPORT
void
SetupNeighbourhood
(
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const
ROMol
&mol, std::vector<Neighbourhood> &neighbour_array);
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RDKIT_STRUCTCHECKER_EXPORT
bool
getMolAtomPoints
(
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const
ROMol
&mol, std::vector<RDGeom::Point3D> &atomPoint,
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bool
twod =
false
);
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RDKIT_STRUCTCHECKER_EXPORT
std::string
LogNeighbourhood
(
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const
ROMol
&mol,
unsigned
int
idx,
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const
std::vector<Neighbourhood> &bneighbour_array);
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}
// namespace StructureCheck
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}
// namespace RDKit
RDKit::StructureCheck::Neighbourhood
Definition:
Utilites.h:18
RDKit::StructureCheck::Neighbourhood::Atoms
std::vector< unsigned > Atoms
Definition:
Utilites.h:20
RDKit::StructureCheck::getMolAtomPoints
RDKIT_STRUCTCHECKER_EXPORT bool getMolAtomPoints(const ROMol &mol, std::vector< RDGeom::Point3D > &atomPoint, bool twod=false)
RDKit::ROMol
Definition:
ROMol.h:171
RDKit::StructureCheck::SetupNeighbourhood
RDKIT_STRUCTCHECKER_EXPORT void SetupNeighbourhood(const ROMol &mol, std::vector< Neighbourhood > &neighbour_array)
RDKit::StructureCheck::Neighbourhood::Bonds
std::vector< unsigned > Bonds
Definition:
Utilites.h:21
RDKit::StructureCheck::LogNeighbourhood
RDKIT_STRUCTCHECKER_EXPORT 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
Std stuff.
Definition:
Atom.h:30
RDKIT_STRUCTCHECKER_EXPORT
#define RDKIT_STRUCTCHECKER_EXPORT
Definition:
export.h:645
export.h
GraphMol
StructChecker
Utilites.h
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