RDKit
Open-source cheminformatics and machine learning.
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RDKit::ScaffoldNetwork::detail Namespace Reference

Functions

RDKIT_SCAFFOLDNETWORK_EXPORT std::vector< std::pair< std::string, ROMOL_SPTR > > getMolFragments (const ROMol &mol, const ScaffoldNetworkParams &params)
 
RDKIT_SCAFFOLDNETWORK_EXPORT ROMolmakeScaffoldGeneric (const ROMol &mol, bool doAtoms, bool doBonds)
 
RDKIT_SCAFFOLDNETWORK_EXPORT ROMolremoveAttachmentPoints (const ROMol &mol, const ScaffoldNetworkParams &params)
 
RDKIT_SCAFFOLDNETWORK_EXPORT ROMolpruneMol (const ROMol &mol, const ScaffoldNetworkParams &params)
 
RDKIT_SCAFFOLDNETWORK_EXPORT ROMolflattenMol (const ROMol &mol, const ScaffoldNetworkParams &params)
 
RDKIT_SCAFFOLDNETWORK_EXPORT void addMolToNetwork (const ROMol &mol, ScaffoldNetwork &network, const ScaffoldNetworkParams &params)
 

Function Documentation

◆ addMolToNetwork()

RDKIT_SCAFFOLDNETWORK_EXPORT void RDKit::ScaffoldNetwork::detail::addMolToNetwork ( const ROMol mol,
ScaffoldNetwork network,
const ScaffoldNetworkParams params 
)

◆ flattenMol()

RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::flattenMol ( const ROMol mol,
const ScaffoldNetworkParams params 
)

◆ getMolFragments()

RDKIT_SCAFFOLDNETWORK_EXPORT std::vector< std::pair< std::string, ROMOL_SPTR > > RDKit::ScaffoldNetwork::detail::getMolFragments ( const ROMol mol,
const ScaffoldNetworkParams params 
)

◆ makeScaffoldGeneric()

RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::makeScaffoldGeneric ( const ROMol mol,
bool  doAtoms,
bool  doBonds 
)

◆ pruneMol()

RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::pruneMol ( const ROMol mol,
const ScaffoldNetworkParams params 
)

◆ removeAttachmentPoints()

RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::removeAttachmentPoints ( const ROMol mol,
const ScaffoldNetworkParams params 
)