RDKit
Open-source cheminformatics and machine learning.
Target.h
Go to the documentation of this file.
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//
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// Copyright (C) 2014 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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#pragma once
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#include <vector>
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#include <stdexcept>
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#include "../RDKitBase.h"
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#include "
Graph.h
"
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#include "
MatchTable.h
"
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#include "
DebugTrace.h
"
// algorithm filter definitions
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namespace
RDKit
{
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namespace
FMCS {
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struct
Target
{
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const
ROMol
*
Molecule
;
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Graph
Topology
;
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MatchTable
AtomMatchTable
;
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MatchTable
BondMatchTable
;
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};
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}
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}
RDKit::FMCS::Target::Molecule
const ROMol * Molecule
Definition:
Target.h:21
RDKit::FMCS::TArray2D< bool >
RDKit::FMCS::Target::AtomMatchTable
MatchTable AtomMatchTable
Definition:
Target.h:23
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition:
ROMol.h:102
DebugTrace.h
RDKit::FMCS::Target::BondMatchTable
MatchTable BondMatchTable
Definition:
Target.h:24
RDKit::FMCS::Graph
Definition:
Graph.h:22
RDKit::FMCS::Target::Topology
Graph Topology
Definition:
Target.h:22
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition:
Atom.h:28
RDKit::FMCS::Target
Definition:
Target.h:20
Graph.h
MatchTable.h
GraphMol
FMCS
Target.h
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