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detail.h
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//
// Copyright (C) 2019 Greg Landrum and T5 Informatics GmbH
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <GraphMol/RDKitBase.h>
#include <GraphMol/ScaffoldNetwork/ScaffoldNetwork.h>
// declarations of stuff we want to test that isn't in the public API
namespace RDKit {
namespace ScaffoldNetwork {
namespace detail {
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 *removeAttachmentPoints(
const ROMol &mol, const ScaffoldNetworkParams &params);
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol *pruneMol(
const ROMol &mol, const ScaffoldNetworkParams &params);
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol *flattenMol(
const ROMol &mol, const ScaffoldNetworkParams &params);
RDKIT_SCAFFOLDNETWORK_EXPORT void addMolToNetwork(
const ROMol &mol, ScaffoldNetwork &network,
const ScaffoldNetworkParams &params);
} // namespace detail
} // namespace ScaffoldNetwork
} // 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:481
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::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372
RDKit::ScaffoldNetwork::ScaffoldNetworkParams
Definition ScaffoldNetwork.h:38
RDKit::ScaffoldNetwork::ScaffoldNetwork
Definition ScaffoldNetwork.h:103