RDKit: detail.h Source File

| RDKit Open-source cheminformatics and machine learning.

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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>
12#include <GraphMol/ScaffoldNetwork/ScaffoldNetwork.h>
13
14// declarations of stuff we want to test that isn't in the public API
15namespace RDKit {
16 namespace ScaffoldNetwork {
17 namespace detail {
18 RDKIT_SCAFFOLDNETWORK_EXPORT std::vector<std::pair<std::string, ROMOL_SPTR>>
19getMolFragments(const ROMol &mol, const ScaffoldNetworkParams &params);
20 RDKIT_SCAFFOLDNETWORK_EXPORT ROMol *makeScaffoldGeneric(const ROMol &mol,
21 bool doAtoms,
22 bool doBonds);
23 RDKIT_SCAFFOLDNETWORK_EXPORT ROMol *removeAttachmentPoints(
24 const ROMol &mol, const ScaffoldNetworkParams &params);
25 RDKIT_SCAFFOLDNETWORK_EXPORT ROMol *pruneMol(
26 const ROMol &mol, const ScaffoldNetworkParams &params);
27 RDKIT_SCAFFOLDNETWORK_EXPORT ROMol *flattenMol(
28 const ROMol &mol, const ScaffoldNetworkParams &params);
29 RDKIT_SCAFFOLDNETWORK_EXPORT void addMolToNetwork(
30 const ROMol &mol, ScaffoldNetwork &network,
31 const ScaffoldNetworkParams &params);
32} // namespace detail
33} // namespace ScaffoldNetwork
34} // namespace RDKit
RDKitBase.h
pulls in the core RDKit functionality
ScaffoldNetwork.h
RDKit::ROMol
Definition ROMol.h:199
RDKIT_SCAFFOLDNETWORK_EXPORT
#define RDKIT_SCAFFOLDNETWORK_EXPORT
Definition export.h:513
RDKit::ScaffoldNetwork::detail
Definition detail.h:17
RDKit::ScaffoldNetwork::detail::makeScaffoldGeneric
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * makeScaffoldGeneric(const ROMol &mol, bool doAtoms, bool doBonds)
RDKit::ScaffoldNetwork::detail::addMolToNetwork
RDKIT_SCAFFOLDNETWORK_EXPORT void addMolToNetwork(const ROMol &mol, ScaffoldNetwork &network, const ScaffoldNetworkParams &params)
RDKit::ScaffoldNetwork::detail::flattenMol
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * flattenMol(const ROMol &mol, const ScaffoldNetworkParams &params)
RDKit::ScaffoldNetwork::detail::removeAttachmentPoints
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * removeAttachmentPoints(const ROMol &mol, const ScaffoldNetworkParams &params)
RDKit::ScaffoldNetwork::detail::getMolFragments
RDKIT_SCAFFOLDNETWORK_EXPORT std::vector< std::pair< std::string, ROMOL_SPTR > > getMolFragments(const ROMol &mol, const ScaffoldNetworkParams &params)
RDKit::ScaffoldNetwork::detail::pruneMol
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * pruneMol(const ROMol &mol, const ScaffoldNetworkParams &params)
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::ScaffoldNetwork::ScaffoldNetworkParams
Definition ScaffoldNetwork.h:37
RDKit::ScaffoldNetwork::ScaffoldNetwork
Definition ScaffoldNetwork.h:102