RDKit
Open-source cheminformatics and machine learning.
detail.h File Reference

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Namespaces

 RDKit
 Std stuff.
 
 RDKit::ScaffoldNetwork
 
 RDKit::ScaffoldNetwork::detail
 

Functions

RDKIT_SCAFFOLDNETWORK_EXPORT std::vector< std::pair< std::string, ROMOL_SPTR > > RDKit::ScaffoldNetwork::detail::getMolFragments (const ROMol &mol, const ScaffoldNetworkParams &params)
 
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::makeScaffoldGeneric (const ROMol &mol, bool doAtoms, bool doBonds)
 
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::removeAttachmentPoints (const ROMol &mol, const ScaffoldNetworkParams &params)
 
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::pruneMol (const ROMol &mol, const ScaffoldNetworkParams &params)
 
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * RDKit::ScaffoldNetwork::detail::flattenMol (const ROMol &mol, const ScaffoldNetworkParams &params)
 
RDKIT_SCAFFOLDNETWORK_EXPORT void RDKit::ScaffoldNetwork::detail::addMolToNetwork (const ROMol &mol, ScaffoldNetwork &network, const ScaffoldNetworkParams &params)