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RDKit
Open-source cheminformatics and machine learning.
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RDKIT_SCAFFOLDNETWORK_EXPORT std::vector< std::pair< std::string, ROMOL_SPTR > > getMolFragments(const ROMol &mol, const ScaffoldNetworkParams ¶ms)
pulls in the core RDKit functionality
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * flattenMol(const ROMol &mol, const ScaffoldNetworkParams ¶ms)
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * makeScaffoldGeneric(const ROMol &mol, bool doAtoms, bool doBonds)
#define RDKIT_SCAFFOLDNETWORK_EXPORT
RDKIT_SCAFFOLDNETWORK_EXPORT void addMolToNetwork(const ROMol &mol, ScaffoldNetwork &network, const ScaffoldNetworkParams ¶ms)
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * removeAttachmentPoints(const ROMol &mol, const ScaffoldNetworkParams ¶ms)
RDKIT_SCAFFOLDNETWORK_EXPORT ROMol * pruneMol(const ROMol &mol, const ScaffoldNetworkParams ¶ms)