RDKit: Target.h Source File

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Target.h
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1//
2// Copyright (C) 2014 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#include <RDGeneral/export.h>
11#pragma once
12#include <vector>
13#include <stdexcept>
14#include "../RDKitBase.h"
15#include "Graph.h"
16#include "MatchTable.h"
17#include "DebugTrace.h" // algorithm filter definitions
18
19namespace RDKit {
20namespace FMCS {
21 struct Target {
22 const ROMol *Molecule;
23 Graph Topology;
24 MatchTable AtomMatchTable;
25 MatchTable BondMatchTable;
26};
27} // namespace FMCS
28} // namespace RDKit
DebugTrace.h
Graph.h
MatchTable.h
RDKitBase.h
pulls in the core RDKit functionality
RDKit::FMCS::Graph
Definition Graph.h:26
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKit::FMCS
Definition Composition2N.h:13
RDKit::FMCS::MatchTable
TArray2D< bool > MatchTable
Definition MatchTable.h:48
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::FMCS::Target
Definition Target.h:21
RDKit::FMCS::Target::Topology
Graph Topology
Definition Target.h:23
RDKit::FMCS::Target::AtomMatchTable
MatchTable AtomMatchTable
Definition Target.h:24
RDKit::FMCS::Target::BondMatchTable
MatchTable BondMatchTable
Definition Target.h:25
RDKit::FMCS::Target::Molecule
const ROMol * Molecule
Definition Target.h:22