RDKit
Open-source cheminformatics and machine learning.
detail.h
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1 //
2 // Copyright (C) 2019 Greg Landrum and T5 Informatics GmbH
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 
11 #include <GraphMol/RDKitBase.h>
13 
14 // declarations of stuff we want to test that isn't in the public API
15 namespace RDKit {
16 namespace ScaffoldNetwork {
17 namespace detail {
18 RDKIT_SCAFFOLDNETWORK_EXPORT std::vector<std::pair<std::string, ROMOL_SPTR>>
19 getMolFragments(const ROMol &mol, const ScaffoldNetworkParams &params);
21  bool doAtoms,
22  bool doBonds);
24  const ROMol &mol, const ScaffoldNetworkParams &params);
26  const ROMol &mol, const ScaffoldNetworkParams &params);
28  const ROMol &mol, const ScaffoldNetworkParams &params);
30  const ROMol &mol, ScaffoldNetwork &network,
31  const ScaffoldNetworkParams &params);
32 } // namespace detail
33 } // namespace ScaffoldNetwork
34 } // namespace RDKit
pulls in the core RDKit functionality
#define RDKIT_SCAFFOLDNETWORK_EXPORT
Definition: export.h:425
RDKIT_SCAFFOLDNETWORK_EXPORT void addMolToNetwork(const ROMol &mol, ScaffoldNetwork &network, const ScaffoldNetworkParams &params)
RDKIT_SCAFFOLDNETWORK_EXPORT std::vector< std::pair< std::string, ROMOL_SPTR > > getMolFragments(const ROMol &mol, const ScaffoldNetworkParams &params)
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * makeScaffoldGeneric(const ROMol &mol, bool doAtoms, bool doBonds)
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * flattenMol(const ROMol &mol, const ScaffoldNetworkParams &params)
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * removeAttachmentPoints(const ROMol &mol, const ScaffoldNetworkParams &params)
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * pruneMol(const ROMol &mol, const ScaffoldNetworkParams &params)
Std stuff.
Definition: Abbreviations.h:18